Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204123/Gau-42349.inp" -scrdir="/scratch/8204123/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42354. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p305.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.94263 2.50492 0.35872 6 -0.10279 2.21118 0.21406 1 -0.60875 2.24002 1.18363 1 -0.58329 2.93932 -0.44724 6 -0.19346 0.81805 -0.4039 1 0.29166 0.80082 -1.38814 6 0.43782 -0.27753 0.4816 1 -0.06466 -0.30317 1.455 6 1.9143 -0.13139 0.6847 1 2.30214 -0.44209 1.65132 6 2.8848 0.07946 -0.4312 1 2.57007 0.86636 -1.12884 1 3.00766 -0.83759 -1.0326 1 3.87412 0.34717 -0.04514 8 -1.54407 0.48952 -0.77825 8 -2.37454 0.4417 0.41665 1 -2.28308 -0.50838 0.64621 8 0.29682 -1.60082 -0.11678 8 -1.0869 -2.07158 0.02204 1 -1.4231 -1.87648 -0.87385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5267 estimate D2E/DX2 ! ! R5 R(5,6) 1.0974 estimate D2E/DX2 ! ! R6 R(5,7) 1.5437 estimate D2E/DX2 ! ! R7 R(5,15) 1.4395 estimate D2E/DX2 ! ! R8 R(7,8) 1.0957 estimate D2E/DX2 ! ! R9 R(7,9) 1.4975 estimate D2E/DX2 ! ! R10 R(7,18) 1.4591 estimate D2E/DX2 ! ! R11 R(9,10) 1.0869 estimate D2E/DX2 ! ! R12 R(9,11) 1.4938 estimate D2E/DX2 ! ! R13 R(11,12) 1.0977 estimate D2E/DX2 ! ! R14 R(11,13) 1.1035 estimate D2E/DX2 ! ! R15 R(11,14) 1.0952 estimate D2E/DX2 ! ! R16 R(15,16) 1.4559 estimate D2E/DX2 ! ! R17 R(16,17) 0.9817 estimate D2E/DX2 ! ! R18 R(18,19) 1.4682 estimate D2E/DX2 ! ! R19 R(19,20) 0.9766 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4959 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6809 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.78 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3519 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8118 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6552 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.5533 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.0262 estimate D2E/DX2 ! ! A9 A(2,5,15) 111.6676 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.8175 estimate D2E/DX2 ! ! A11 A(6,5,15) 100.2494 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.7705 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7951 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.3137 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.6475 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.5074 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.384 estimate D2E/DX2 ! ! A18 A(9,7,18) 103.8512 estimate D2E/DX2 ! ! A19 A(7,9,10) 116.3939 estimate D2E/DX2 ! ! A20 A(7,9,11) 123.5726 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.221 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.9332 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.2321 estimate D2E/DX2 ! ! A24 A(9,11,14) 110.9798 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.3369 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.9265 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.1377 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.2227 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.8208 estimate D2E/DX2 ! ! A30 A(7,18,19) 110.0654 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.0007 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.0495 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.2038 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -171.7474 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.4712 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.2756 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 67.7733 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.9049 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.8418 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -51.793 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.1961 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -64.3122 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 178.1747 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.5846 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 58.9071 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -58.6061 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -67.7984 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 168.6933 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 51.1802 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.6198 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 179.2679 estimate D2E/DX2 ! ! D21 D(7,5,15,16) 64.1062 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 145.8986 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -49.7411 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 22.2355 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -173.4042 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -92.2091 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 72.1512 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -74.7135 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 45.6876 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 161.6375 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 47.904 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -71.5714 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 169.2486 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -148.0021 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 92.5224 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -26.6575 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -91.0158 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 100.5087 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.942632 2.504916 0.358722 2 6 0 -0.102793 2.211185 0.214061 3 1 0 -0.608745 2.240017 1.183628 4 1 0 -0.583290 2.939315 -0.447242 5 6 0 -0.193456 0.818045 -0.403899 6 1 0 0.291658 0.800824 -1.388135 7 6 0 0.437820 -0.277534 0.481598 8 1 0 -0.064663 -0.303172 1.455002 9 6 0 1.914304 -0.131385 0.684704 10 1 0 2.302139 -0.442085 1.651322 11 6 0 2.884798 0.079455 -0.431196 12 1 0 2.570065 0.866362 -1.128839 13 1 0 3.007660 -0.837591 -1.032597 14 1 0 3.874118 0.347165 -0.045136 15 8 0 -1.544067 0.489520 -0.778250 16 8 0 -2.374536 0.441698 0.416650 17 1 0 -2.283082 -0.508382 0.646211 18 8 0 0.296822 -1.600819 -0.116778 19 8 0 -1.086898 -2.071584 0.022041 20 1 0 -1.423098 -1.876481 -0.873845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095499 0.000000 3 H 1.776911 1.094020 0.000000 4 H 1.779528 1.094702 1.774656 0.000000 5 C 2.172054 1.526739 2.171339 2.157229 0.000000 6 H 2.525709 2.170655 3.081553 2.494786 1.097430 7 C 2.830541 2.560773 2.815352 3.500504 1.543667 8 H 3.178338 2.804172 2.614857 3.794895 2.174679 9 C 2.828514 3.126950 3.498321 4.116853 2.555215 10 H 3.493406 3.858660 3.985681 4.915642 3.469849 11 C 3.206063 3.726437 4.413675 4.495185 3.165740 12 H 2.747041 3.279649 4.164044 3.834756 2.857433 13 H 4.168029 4.530354 5.240392 5.244290 3.658351 14 H 3.662322 4.399724 5.018846 5.171984 4.110425 15 O 3.396792 2.454808 2.790705 2.652198 1.439520 16 O 3.906895 2.886684 2.634431 3.192642 2.360519 17 H 4.423556 3.512329 3.262808 3.996442 2.688620 18 O 4.183328 3.847145 4.154892 4.636445 2.484696 19 O 5.017639 4.398573 4.490859 5.057960 3.054443 20 H 5.129575 4.431225 4.673534 4.907052 2.998890 6 7 8 9 10 6 H 0.000000 7 C 2.163359 0.000000 8 H 3.070700 1.095747 0.000000 9 C 2.792607 1.497537 2.130535 0.000000 10 H 3.850345 2.207038 2.378989 1.086877 0.000000 11 C 2.856655 2.635970 3.521856 1.493836 2.224495 12 H 2.294051 2.906626 3.871154 2.171281 3.084333 13 H 3.191783 3.034885 3.989100 2.154826 2.803142 14 H 3.852723 3.532116 4.264663 2.145355 2.443768 15 O 1.959274 2.470519 2.793638 3.806059 4.643706 16 O 3.239570 2.903594 2.639795 4.335254 4.916989 17 H 3.532969 2.735634 2.370155 4.214458 4.694560 18 O 2.717400 1.459115 2.070037 2.327629 2.913784 19 O 3.484213 2.398869 2.495120 3.634654 4.098219 20 H 3.220690 2.803011 3.121566 4.075866 4.723489 11 12 13 14 15 11 C 0.000000 12 H 1.097718 0.000000 13 H 1.103518 1.761876 0.000000 14 H 1.095201 1.773283 1.769032 0.000000 15 O 4.461328 4.146204 4.748066 5.469410 0.000000 16 O 5.339537 5.197880 5.718823 6.266407 1.455937 17 H 5.311623 5.347313 5.560461 6.254681 1.889720 18 O 3.101580 3.504124 2.961399 4.073920 2.862854 19 O 4.539467 4.830055 4.404589 5.519650 2.721897 20 H 4.751799 4.851140 4.553692 5.804469 2.371019 16 17 18 19 20 16 O 0.000000 17 H 0.981689 0.000000 18 O 3.404787 2.903700 0.000000 19 O 2.851371 2.064956 1.468186 0.000000 20 H 2.818611 2.218521 1.899280 0.976579 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.942632 2.504916 0.358722 2 6 0 -0.102793 2.211185 0.214061 3 1 0 -0.608745 2.240017 1.183628 4 1 0 -0.583290 2.939315 -0.447242 5 6 0 -0.193456 0.818045 -0.403899 6 1 0 0.291658 0.800824 -1.388135 7 6 0 0.437820 -0.277534 0.481598 8 1 0 -0.064663 -0.303172 1.455002 9 6 0 1.914304 -0.131385 0.684704 10 1 0 2.302139 -0.442085 1.651322 11 6 0 2.884798 0.079455 -0.431196 12 1 0 2.570065 0.866362 -1.128839 13 1 0 3.007660 -0.837591 -1.032597 14 1 0 3.874118 0.347166 -0.045136 15 8 0 -1.544067 0.489520 -0.778250 16 8 0 -2.374536 0.441698 0.416650 17 1 0 -2.283082 -0.508382 0.646211 18 8 0 0.296822 -1.600819 -0.116778 19 8 0 -1.086898 -2.071584 0.022041 20 1 0 -1.423098 -1.876481 -0.873845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0338153 1.3363931 0.9174944 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7685985039 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7561585028 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834637448 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32318 -19.32017 -19.31802 -19.30608 -10.35761 Alpha occ. eigenvalues -- -10.35562 -10.32128 -10.29772 -10.28536 -1.23045 Alpha occ. eigenvalues -- -1.21377 -1.03614 -1.01033 -0.90016 -0.85342 Alpha occ. eigenvalues -- -0.79268 -0.72906 -0.66702 -0.63958 -0.61533 Alpha occ. eigenvalues -- -0.58387 -0.58171 -0.54632 -0.54362 -0.52297 Alpha occ. eigenvalues -- -0.51150 -0.50320 -0.48568 -0.47757 -0.47212 Alpha occ. eigenvalues -- -0.45178 -0.43593 -0.40449 -0.39146 -0.38147 Alpha occ. eigenvalues -- -0.35402 -0.30274 Alpha virt. eigenvalues -- 0.02727 0.03377 0.03792 0.03944 0.05148 Alpha virt. eigenvalues -- 0.05361 0.05666 0.06045 0.06731 0.07587 Alpha virt. eigenvalues -- 0.07836 0.08522 0.09054 0.10550 0.10904 Alpha virt. eigenvalues -- 0.11192 0.11280 0.11617 0.12157 0.12371 Alpha virt. eigenvalues -- 0.12645 0.13558 0.14083 0.14537 0.15256 Alpha virt. eigenvalues -- 0.15477 0.15699 0.16214 0.16874 0.17994 Alpha virt. eigenvalues -- 0.18279 0.18847 0.19135 0.19374 0.19951 Alpha virt. eigenvalues -- 0.20617 0.20906 0.21496 0.21624 0.22389 Alpha virt. eigenvalues -- 0.23448 0.24542 0.24833 0.24927 0.25589 Alpha virt. eigenvalues -- 0.25977 0.26340 0.26848 0.27302 0.27985 Alpha virt. eigenvalues -- 0.28527 0.28817 0.29080 0.29653 0.30413 Alpha virt. eigenvalues -- 0.31049 0.31345 0.31503 0.31779 0.32138 Alpha virt. eigenvalues -- 0.33376 0.33768 0.34404 0.34964 0.35564 Alpha virt. eigenvalues -- 0.35984 0.36222 0.36832 0.37151 0.37996 Alpha virt. eigenvalues -- 0.38493 0.38729 0.39197 0.39282 0.40148 Alpha virt. eigenvalues -- 0.40876 0.40927 0.41824 0.41983 0.42428 Alpha virt. eigenvalues -- 0.43010 0.43265 0.43856 0.44310 0.44948 Alpha virt. eigenvalues -- 0.45539 0.46389 0.47203 0.47268 0.47740 Alpha virt. eigenvalues -- 0.48183 0.48577 0.48865 0.49309 0.49747 Alpha virt. eigenvalues -- 0.50307 0.50810 0.51325 0.51885 0.52487 Alpha virt. eigenvalues -- 0.53154 0.53531 0.54334 0.54935 0.55415 Alpha virt. eigenvalues -- 0.55758 0.56229 0.56535 0.56827 0.57656 Alpha virt. eigenvalues -- 0.57938 0.59307 0.60254 0.61379 0.61549 Alpha virt. eigenvalues -- 0.61967 0.62663 0.63604 0.64257 0.64526 Alpha virt. eigenvalues -- 0.65067 0.65988 0.67156 0.67803 0.68533 Alpha virt. eigenvalues -- 0.69178 0.69662 0.70239 0.71639 0.71870 Alpha virt. eigenvalues -- 0.73156 0.73740 0.74177 0.74830 0.75776 Alpha virt. eigenvalues -- 0.77194 0.77396 0.78260 0.79112 0.79370 Alpha virt. eigenvalues -- 0.80572 0.80922 0.81472 0.82703 0.83555 Alpha virt. eigenvalues -- 0.83825 0.84143 0.85207 0.85570 0.85751 Alpha virt. eigenvalues -- 0.85927 0.87222 0.88598 0.88829 0.89721 Alpha virt. eigenvalues -- 0.89868 0.90275 0.90591 0.91623 0.92173 Alpha virt. eigenvalues -- 0.92836 0.93539 0.94151 0.94379 0.95123 Alpha virt. eigenvalues -- 0.96011 0.96282 0.97415 0.97469 0.97897 Alpha virt. eigenvalues -- 0.99057 0.99453 1.00695 1.01245 1.01954 Alpha virt. eigenvalues -- 1.02463 1.03001 1.03648 1.04044 1.04923 Alpha virt. eigenvalues -- 1.05788 1.06385 1.06853 1.07268 1.08204 Alpha virt. eigenvalues -- 1.08795 1.10175 1.10544 1.10689 1.11232 Alpha virt. eigenvalues -- 1.11316 1.12531 1.13922 1.14319 1.14993 Alpha virt. eigenvalues -- 1.15404 1.16360 1.16986 1.17488 1.18059 Alpha virt. eigenvalues -- 1.19527 1.19608 1.20831 1.21045 1.21895 Alpha virt. eigenvalues -- 1.22799 1.23889 1.24352 1.25035 1.25877 Alpha virt. eigenvalues -- 1.25884 1.28332 1.28525 1.28725 1.29997 Alpha virt. eigenvalues -- 1.30120 1.31249 1.32151 1.32524 1.33566 Alpha virt. eigenvalues -- 1.34564 1.34994 1.35324 1.36617 1.37223 Alpha virt. eigenvalues -- 1.37398 1.37738 1.39041 1.39889 1.40663 Alpha virt. eigenvalues -- 1.41618 1.42006 1.42572 1.42678 1.44769 Alpha virt. eigenvalues -- 1.45967 1.46656 1.47032 1.48633 1.49362 Alpha virt. eigenvalues -- 1.51172 1.51390 1.51943 1.52263 1.53095 Alpha virt. eigenvalues -- 1.53658 1.54494 1.54969 1.55851 1.56102 Alpha virt. eigenvalues -- 1.57035 1.57612 1.58355 1.59265 1.60209 Alpha virt. eigenvalues -- 1.60687 1.61199 1.62062 1.63181 1.63883 Alpha virt. eigenvalues -- 1.64835 1.65381 1.66302 1.67375 1.67736 Alpha virt. eigenvalues -- 1.68797 1.69801 1.71125 1.71224 1.71844 Alpha virt. eigenvalues -- 1.72622 1.73017 1.74043 1.74462 1.75303 Alpha virt. eigenvalues -- 1.76695 1.76757 1.77762 1.78578 1.80390 Alpha virt. eigenvalues -- 1.80993 1.82103 1.82394 1.83358 1.84637 Alpha virt. eigenvalues -- 1.84993 1.86402 1.87593 1.88923 1.89266 Alpha virt. eigenvalues -- 1.89726 1.90999 1.91664 1.92520 1.93456 Alpha virt. eigenvalues -- 1.96163 1.96287 1.97153 1.98131 1.98793 Alpha virt. eigenvalues -- 1.99785 2.00846 2.02397 2.03396 2.06361 Alpha virt. eigenvalues -- 2.06824 2.07450 2.08632 2.09823 2.10740 Alpha virt. eigenvalues -- 2.11379 2.12956 2.13997 2.14918 2.15427 Alpha virt. eigenvalues -- 2.15910 2.16612 2.17181 2.19028 2.20782 Alpha virt. eigenvalues -- 2.21805 2.21996 2.22489 2.23847 2.25130 Alpha virt. eigenvalues -- 2.26681 2.28980 2.29620 2.30062 2.30448 Alpha virt. eigenvalues -- 2.31417 2.31750 2.34085 2.34915 2.36099 Alpha virt. eigenvalues -- 2.36261 2.38214 2.40112 2.40971 2.42389 Alpha virt. eigenvalues -- 2.43933 2.45772 2.47689 2.49147 2.51552 Alpha virt. eigenvalues -- 2.52986 2.55094 2.55932 2.57620 2.60283 Alpha virt. eigenvalues -- 2.61062 2.61931 2.62910 2.64930 2.67299 Alpha virt. eigenvalues -- 2.69852 2.71236 2.72014 2.72986 2.76079 Alpha virt. eigenvalues -- 2.77008 2.78582 2.80964 2.81872 2.84558 Alpha virt. eigenvalues -- 2.84869 2.86935 2.89506 2.89726 2.91741 Alpha virt. eigenvalues -- 2.93002 2.94346 2.94843 2.98536 3.00013 Alpha virt. eigenvalues -- 3.01070 3.02691 3.04179 3.07456 3.08789 Alpha virt. eigenvalues -- 3.11402 3.14009 3.14357 3.16156 3.18007 Alpha virt. eigenvalues -- 3.18980 3.20612 3.22658 3.23894 3.25520 Alpha virt. eigenvalues -- 3.26028 3.28024 3.29849 3.31499 3.33030 Alpha virt. eigenvalues -- 3.33973 3.35416 3.37871 3.38544 3.40624 Alpha virt. eigenvalues -- 3.41043 3.41944 3.43950 3.45363 3.46306 Alpha virt. eigenvalues -- 3.48119 3.49179 3.49800 3.51240 3.52424 Alpha virt. eigenvalues -- 3.53772 3.54045 3.56348 3.57637 3.58576 Alpha virt. eigenvalues -- 3.60295 3.62134 3.63048 3.65015 3.65779 Alpha virt. eigenvalues -- 3.67237 3.68438 3.69668 3.70837 3.71400 Alpha virt. eigenvalues -- 3.72657 3.73699 3.75169 3.75791 3.76977 Alpha virt. eigenvalues -- 3.78317 3.79975 3.81801 3.83440 3.84773 Alpha virt. eigenvalues -- 3.86746 3.88175 3.89097 3.90404 3.92435 Alpha virt. eigenvalues -- 3.93720 3.94154 3.94311 3.96370 3.98715 Alpha virt. eigenvalues -- 3.99985 4.01187 4.03407 4.04473 4.05199 Alpha virt. eigenvalues -- 4.06033 4.07374 4.09004 4.09241 4.11014 Alpha virt. eigenvalues -- 4.12047 4.12283 4.14241 4.14827 4.16420 Alpha virt. eigenvalues -- 4.17590 4.18893 4.20144 4.22302 4.23862 Alpha virt. eigenvalues -- 4.24117 4.24311 4.27543 4.27828 4.30959 Alpha virt. eigenvalues -- 4.31407 4.32783 4.34403 4.35876 4.38072 Alpha virt. eigenvalues -- 4.39519 4.40756 4.43605 4.45290 4.46177 Alpha virt. eigenvalues -- 4.47016 4.48696 4.49593 4.50573 4.53588 Alpha virt. eigenvalues -- 4.55300 4.56066 4.57752 4.58668 4.59541 Alpha virt. eigenvalues -- 4.60714 4.63952 4.64453 4.66489 4.67063 Alpha virt. eigenvalues -- 4.67745 4.70856 4.71430 4.72157 4.73631 Alpha virt. eigenvalues -- 4.77101 4.79192 4.80776 4.82908 4.84488 Alpha virt. eigenvalues -- 4.87074 4.87476 4.88301 4.91321 4.92291 Alpha virt. eigenvalues -- 4.94674 4.96317 4.96486 4.98261 4.99297 Alpha virt. eigenvalues -- 4.99875 5.03372 5.04659 5.05407 5.06764 Alpha virt. eigenvalues -- 5.09299 5.10213 5.12684 5.12949 5.14260 Alpha virt. eigenvalues -- 5.16724 5.18413 5.18734 5.20540 5.21035 Alpha virt. eigenvalues -- 5.23032 5.25312 5.26077 5.26636 5.28228 Alpha virt. eigenvalues -- 5.31732 5.33429 5.34545 5.37174 5.39799 Alpha virt. eigenvalues -- 5.40141 5.43984 5.47051 5.49997 5.50088 Alpha virt. eigenvalues -- 5.52357 5.57584 5.58909 5.61931 5.63260 Alpha virt. eigenvalues -- 5.70032 5.74671 5.75571 5.77062 5.81847 Alpha virt. eigenvalues -- 5.87585 5.88964 5.91954 5.92162 5.95003 Alpha virt. eigenvalues -- 5.98172 5.99834 6.04428 6.09262 6.13335 Alpha virt. eigenvalues -- 6.14926 6.28358 6.30154 6.32305 6.37946 Alpha virt. eigenvalues -- 6.41752 6.45773 6.48831 6.50184 6.51752 Alpha virt. eigenvalues -- 6.53199 6.53728 6.54738 6.57449 6.59611 Alpha virt. eigenvalues -- 6.63249 6.64293 6.66375 6.67540 6.71142 Alpha virt. eigenvalues -- 6.73804 6.75043 6.80804 6.82658 6.85384 Alpha virt. eigenvalues -- 6.87843 6.91186 6.93095 6.94984 6.95430 Alpha virt. eigenvalues -- 6.96470 7.00393 7.02405 7.03399 7.06712 Alpha virt. eigenvalues -- 7.06817 7.09197 7.11740 7.12356 7.16459 Alpha virt. eigenvalues -- 7.26140 7.28022 7.30855 7.41502 7.41836 Alpha virt. eigenvalues -- 7.44992 7.59001 7.64611 7.67960 7.71669 Alpha virt. eigenvalues -- 7.77365 7.81855 8.13085 8.18889 8.33064 Alpha virt. eigenvalues -- 8.38295 14.59854 15.06189 15.35027 15.70804 Alpha virt. eigenvalues -- 16.21730 16.79854 17.30372 18.43448 19.27551 Beta occ. eigenvalues -- -19.32167 -19.31953 -19.31795 -19.30607 -10.35835 Beta occ. eigenvalues -- -10.35541 -10.31023 -10.29838 -10.28527 -1.22890 Beta occ. eigenvalues -- -1.21221 -1.03287 -1.00895 -0.88610 -0.84745 Beta occ. eigenvalues -- -0.78967 -0.72039 -0.65535 -0.63602 -0.61350 Beta occ. eigenvalues -- -0.58180 -0.57747 -0.54214 -0.53978 -0.52011 Beta occ. eigenvalues -- -0.50226 -0.49807 -0.48315 -0.47611 -0.46821 Beta occ. eigenvalues -- -0.44723 -0.43343 -0.40146 -0.39050 -0.38088 Beta occ. eigenvalues -- -0.35233 Beta virt. eigenvalues -- -0.01442 0.02972 0.03606 0.03889 0.04104 Beta virt. eigenvalues -- 0.05350 0.05579 0.05884 0.06190 0.06848 Beta virt. eigenvalues -- 0.07888 0.07954 0.08995 0.09151 0.10831 Beta virt. eigenvalues -- 0.11106 0.11412 0.11706 0.11753 0.12339 Beta virt. eigenvalues -- 0.12656 0.12762 0.13682 0.14299 0.14644 Beta virt. eigenvalues -- 0.15362 0.15617 0.15941 0.16355 0.17112 Beta virt. eigenvalues -- 0.18087 0.18434 0.19094 0.19215 0.19498 Beta virt. eigenvalues -- 0.20101 0.20755 0.20972 0.21638 0.21757 Beta virt. eigenvalues -- 0.22743 0.23618 0.24684 0.24909 0.25073 Beta virt. eigenvalues -- 0.25668 0.26093 0.26655 0.27057 0.27401 Beta virt. eigenvalues -- 0.28410 0.28804 0.28957 0.29246 0.29833 Beta virt. eigenvalues -- 0.30583 0.31177 0.31436 0.31625 0.32022 Beta virt. eigenvalues -- 0.32417 0.33494 0.33913 0.34494 0.35194 Beta virt. eigenvalues -- 0.35637 0.36080 0.36466 0.36972 0.37234 Beta virt. eigenvalues -- 0.38086 0.38552 0.38790 0.39453 0.39655 Beta virt. eigenvalues -- 0.40386 0.41009 0.41087 0.41914 0.42180 Beta virt. eigenvalues -- 0.42626 0.43160 0.43356 0.43950 0.44367 Beta virt. eigenvalues -- 0.45019 0.45646 0.46566 0.47310 0.47339 Beta virt. eigenvalues -- 0.47769 0.48228 0.48836 0.49115 0.49358 Beta virt. eigenvalues -- 0.49779 0.50311 0.50828 0.51464 0.52041 Beta virt. eigenvalues -- 0.52692 0.53344 0.53643 0.54384 0.54963 Beta virt. eigenvalues -- 0.55580 0.55893 0.56277 0.56580 0.56923 Beta virt. eigenvalues -- 0.57717 0.58060 0.59364 0.60283 0.61327 Beta virt. eigenvalues -- 0.61569 0.62155 0.62807 0.63692 0.64269 Beta virt. eigenvalues -- 0.64481 0.65143 0.66070 0.67329 0.67831 Beta virt. eigenvalues -- 0.68790 0.69323 0.69678 0.70370 0.71781 Beta virt. eigenvalues -- 0.72065 0.73352 0.73809 0.74211 0.74926 Beta virt. eigenvalues -- 0.75854 0.77221 0.77374 0.78337 0.79207 Beta virt. eigenvalues -- 0.79613 0.80596 0.80956 0.81449 0.82732 Beta virt. eigenvalues -- 0.83730 0.84005 0.84245 0.85260 0.85569 Beta virt. eigenvalues -- 0.85782 0.86009 0.87290 0.88714 0.88886 Beta virt. eigenvalues -- 0.89744 0.89933 0.90452 0.90572 0.91641 Beta virt. eigenvalues -- 0.92444 0.92929 0.93576 0.94220 0.94480 Beta virt. eigenvalues -- 0.95317 0.95999 0.96358 0.97443 0.97550 Beta virt. eigenvalues -- 0.98075 0.99142 0.99562 1.00728 1.01255 Beta virt. eigenvalues -- 1.01966 1.02508 1.03076 1.03680 1.04099 Beta virt. eigenvalues -- 1.04934 1.05850 1.06484 1.06969 1.07392 Beta virt. eigenvalues -- 1.08278 1.08922 1.10211 1.10571 1.10671 Beta virt. eigenvalues -- 1.11297 1.11382 1.12737 1.13855 1.14325 Beta virt. eigenvalues -- 1.15038 1.15479 1.16354 1.16933 1.17535 Beta virt. eigenvalues -- 1.18075 1.19491 1.19636 1.20817 1.21173 Beta virt. eigenvalues -- 1.21997 1.22882 1.23949 1.24350 1.25145 Beta virt. eigenvalues -- 1.25878 1.25960 1.28338 1.28569 1.28801 Beta virt. eigenvalues -- 1.29999 1.30204 1.31287 1.32301 1.32612 Beta virt. eigenvalues -- 1.33713 1.34615 1.35013 1.35367 1.36716 Beta virt. eigenvalues -- 1.37328 1.37505 1.37794 1.39172 1.39938 Beta virt. eigenvalues -- 1.40781 1.41665 1.42013 1.42629 1.42728 Beta virt. eigenvalues -- 1.44901 1.46107 1.46710 1.47215 1.48653 Beta virt. eigenvalues -- 1.49469 1.51223 1.51479 1.51981 1.52345 Beta virt. eigenvalues -- 1.53318 1.53978 1.54541 1.55047 1.55873 Beta virt. eigenvalues -- 1.56286 1.57169 1.57792 1.58411 1.59453 Beta virt. eigenvalues -- 1.60335 1.60810 1.61262 1.62138 1.63284 Beta virt. eigenvalues -- 1.64077 1.64955 1.65469 1.66593 1.67496 Beta virt. eigenvalues -- 1.67788 1.68893 1.69947 1.71235 1.71441 Beta virt. eigenvalues -- 1.71965 1.72772 1.73229 1.74245 1.74634 Beta virt. eigenvalues -- 1.75394 1.76817 1.76898 1.77911 1.78798 Beta virt. eigenvalues -- 1.80465 1.81390 1.82284 1.82601 1.83641 Beta virt. eigenvalues -- 1.84858 1.85114 1.86880 1.87805 1.89014 Beta virt. eigenvalues -- 1.89380 1.89935 1.91272 1.91801 1.92548 Beta virt. eigenvalues -- 1.93563 1.96308 1.96364 1.97410 1.98265 Beta virt. eigenvalues -- 1.98958 2.00067 2.01036 2.02722 2.03470 Beta virt. eigenvalues -- 2.06449 2.07066 2.07618 2.08695 2.09916 Beta virt. eigenvalues -- 2.10829 2.11508 2.13019 2.14149 2.15027 Beta virt. eigenvalues -- 2.15874 2.15977 2.16758 2.17505 2.19194 Beta virt. eigenvalues -- 2.20912 2.21924 2.22192 2.22617 2.23943 Beta virt. eigenvalues -- 2.25257 2.26751 2.29151 2.29843 2.30201 Beta virt. eigenvalues -- 2.30670 2.31567 2.31964 2.34195 2.34934 Beta virt. eigenvalues -- 2.36262 2.36386 2.38387 2.40230 2.41093 Beta virt. eigenvalues -- 2.42611 2.44122 2.45841 2.47908 2.49366 Beta virt. eigenvalues -- 2.51689 2.53248 2.55406 2.55964 2.57681 Beta virt. eigenvalues -- 2.60451 2.61238 2.61996 2.63103 2.65222 Beta virt. eigenvalues -- 2.67367 2.69955 2.71359 2.72298 2.73085 Beta virt. eigenvalues -- 2.76264 2.77044 2.78858 2.81152 2.81988 Beta virt. eigenvalues -- 2.84655 2.85116 2.87062 2.89637 2.89880 Beta virt. eigenvalues -- 2.91834 2.93289 2.94463 2.95054 2.98832 Beta virt. eigenvalues -- 3.00132 3.01341 3.03041 3.04594 3.07736 Beta virt. eigenvalues -- 3.09096 3.12122 3.14400 3.15264 3.16318 Beta virt. eigenvalues -- 3.18589 3.19501 3.20943 3.23343 3.24429 Beta virt. eigenvalues -- 3.25870 3.26695 3.28302 3.30658 3.32166 Beta virt. eigenvalues -- 3.33548 3.34776 3.35816 3.38179 3.39210 Beta virt. eigenvalues -- 3.40852 3.41579 3.42200 3.44509 3.45483 Beta virt. eigenvalues -- 3.46505 3.48257 3.49464 3.50174 3.51415 Beta virt. eigenvalues -- 3.53097 3.54142 3.54242 3.56771 3.58107 Beta virt. eigenvalues -- 3.58972 3.60692 3.62933 3.64132 3.65572 Beta virt. eigenvalues -- 3.66925 3.67657 3.68690 3.69988 3.71377 Beta virt. eigenvalues -- 3.71927 3.73146 3.74298 3.75432 3.76164 Beta virt. eigenvalues -- 3.77642 3.78747 3.80235 3.82200 3.84344 Beta virt. eigenvalues -- 3.85652 3.87046 3.88425 3.89328 3.91056 Beta virt. eigenvalues -- 3.93404 3.94171 3.94404 3.94749 3.96693 Beta virt. eigenvalues -- 3.98985 4.00333 4.01492 4.03562 4.04678 Beta virt. eigenvalues -- 4.05689 4.06165 4.07739 4.09314 4.09511 Beta virt. eigenvalues -- 4.11215 4.12376 4.12656 4.14466 4.15530 Beta virt. eigenvalues -- 4.16690 4.17892 4.19433 4.20361 4.22585 Beta virt. eigenvalues -- 4.24121 4.24378 4.24599 4.27810 4.28326 Beta virt. eigenvalues -- 4.31121 4.31666 4.33093 4.34632 4.36201 Beta virt. eigenvalues -- 4.38349 4.39933 4.41315 4.43934 4.45490 Beta virt. eigenvalues -- 4.46379 4.47415 4.49025 4.49741 4.50904 Beta virt. eigenvalues -- 4.53726 4.55748 4.56469 4.58018 4.59126 Beta virt. eigenvalues -- 4.60130 4.60955 4.64182 4.64794 4.66655 Beta virt. eigenvalues -- 4.67185 4.67995 4.71012 4.71691 4.72221 Beta virt. eigenvalues -- 4.73815 4.77352 4.79341 4.81211 4.83057 Beta virt. eigenvalues -- 4.85039 4.87373 4.87864 4.88530 4.91439 Beta virt. eigenvalues -- 4.92498 4.94876 4.96607 4.96650 4.98426 Beta virt. eigenvalues -- 4.99551 5.00150 5.03594 5.04768 5.05632 Beta virt. eigenvalues -- 5.06914 5.09855 5.10402 5.12961 5.13317 Beta virt. eigenvalues -- 5.14635 5.16929 5.18732 5.19001 5.20667 Beta virt. eigenvalues -- 5.21266 5.23178 5.25550 5.26336 5.26814 Beta virt. eigenvalues -- 5.28333 5.31906 5.33779 5.34735 5.37284 Beta virt. eigenvalues -- 5.39973 5.40253 5.44088 5.47218 5.50208 Beta virt. eigenvalues -- 5.50445 5.52429 5.57808 5.59018 5.62036 Beta virt. eigenvalues -- 5.63380 5.70543 5.74942 5.75778 5.77290 Beta virt. eigenvalues -- 5.82083 5.87715 5.89398 5.92053 5.92267 Beta virt. eigenvalues -- 5.95170 5.98530 6.00072 6.04625 6.09323 Beta virt. eigenvalues -- 6.13431 6.14988 6.28472 6.30493 6.32522 Beta virt. eigenvalues -- 6.38028 6.41823 6.45812 6.48875 6.50309 Beta virt. eigenvalues -- 6.51919 6.53302 6.53810 6.54807 6.57577 Beta virt. eigenvalues -- 6.59654 6.63319 6.64361 6.66482 6.67708 Beta virt. eigenvalues -- 6.71198 6.73964 6.75109 6.80850 6.82748 Beta virt. eigenvalues -- 6.85450 6.87944 6.91326 6.93133 6.95102 Beta virt. eigenvalues -- 6.95498 6.96516 7.00455 7.02600 7.03545 Beta virt. eigenvalues -- 7.06812 7.06934 7.09277 7.11831 7.12464 Beta virt. eigenvalues -- 7.16531 7.26353 7.28066 7.31048 7.41574 Beta virt. eigenvalues -- 7.42122 7.45018 7.59179 7.64673 7.68006 Beta virt. eigenvalues -- 7.71793 7.77559 7.81948 8.13278 8.18897 Beta virt. eigenvalues -- 8.33178 8.38354 14.60221 15.06221 15.35084 Beta virt. eigenvalues -- 15.71072 16.22793 16.80150 17.30402 18.43545 Beta virt. eigenvalues -- 19.27818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364362 0.331611 -0.004389 -0.017898 -0.003140 0.013662 2 C 0.331611 6.108407 0.401114 0.475027 -0.296872 -0.126846 3 H -0.004389 0.401114 0.390087 0.003617 -0.010244 0.002819 4 H -0.017898 0.475027 0.003617 0.390448 -0.057832 -0.035933 5 C -0.003140 -0.296872 -0.010244 -0.057832 6.199996 0.323158 6 H 0.013662 -0.126846 0.002819 -0.035933 0.323158 0.602036 7 C -0.028642 0.145251 -0.011287 0.012377 -0.204721 -0.093656 8 H 0.008422 -0.061846 -0.042524 -0.004679 -0.084187 -0.005304 9 C -0.011786 0.016116 0.012137 0.009029 0.039843 -0.039466 10 H -0.001550 0.009379 0.004582 0.000829 0.021025 0.005065 11 C 0.007517 0.015085 -0.003165 -0.001505 -0.113564 -0.003020 12 H 0.001515 -0.000130 -0.000682 -0.000424 -0.020306 0.000588 13 H 0.000266 0.003407 -0.000280 0.000250 -0.008949 -0.004082 14 H 0.000176 -0.001467 -0.000149 -0.000219 0.005962 0.000493 15 O -0.000728 0.054240 -0.004209 0.008844 -0.323083 -0.033310 16 O 0.003308 0.036596 0.012334 0.002238 -0.127554 -0.004606 17 H -0.001322 0.000398 0.001854 -0.000263 0.038728 0.006167 18 O 0.003095 -0.000656 0.004643 -0.003183 0.108425 0.052949 19 O -0.000144 0.007171 0.001159 0.001542 0.026537 -0.006516 20 H 0.000049 -0.004050 -0.000447 0.000188 0.012055 -0.000859 7 8 9 10 11 12 1 H -0.028642 0.008422 -0.011786 -0.001550 0.007517 0.001515 2 C 0.145251 -0.061846 0.016116 0.009379 0.015085 -0.000130 3 H -0.011287 -0.042524 0.012137 0.004582 -0.003165 -0.000682 4 H 0.012377 -0.004679 0.009029 0.000829 -0.001505 -0.000424 5 C -0.204721 -0.084187 0.039843 0.021025 -0.113564 -0.020306 6 H -0.093656 -0.005304 -0.039466 0.005065 -0.003020 0.000588 7 C 5.708932 0.548748 -0.491648 -0.189286 0.095923 0.004367 8 H 0.548748 0.991635 -0.442343 -0.123657 0.035403 0.004499 9 C -0.491648 -0.442343 7.346100 0.372617 -0.172925 -0.011995 10 H -0.189286 -0.123657 0.372617 0.736919 -0.125580 -0.002990 11 C 0.095923 0.035403 -0.172925 -0.125580 5.860547 0.366240 12 H 0.004367 0.004499 -0.011995 -0.002990 0.366240 0.363736 13 H 0.002700 0.005069 -0.021476 -0.008615 0.378803 0.001306 14 H 0.003213 0.002637 -0.019283 -0.026005 0.447187 -0.000429 15 O 0.048406 0.064569 -0.021213 -0.006039 0.010162 0.000969 16 O 0.005543 -0.046115 0.020885 0.002877 0.001411 0.000371 17 H -0.003286 -0.017477 -0.004736 0.001118 0.000379 0.000121 18 O -0.272221 -0.053343 0.040494 -0.004123 -0.001341 -0.005807 19 O -0.048624 -0.069408 -0.000617 0.004637 -0.003725 0.000211 20 H -0.021509 0.005025 0.006769 0.000614 0.000233 -0.000112 13 14 15 16 17 18 1 H 0.000266 0.000176 -0.000728 0.003308 -0.001322 0.003095 2 C 0.003407 -0.001467 0.054240 0.036596 0.000398 -0.000656 3 H -0.000280 -0.000149 -0.004209 0.012334 0.001854 0.004643 4 H 0.000250 -0.000219 0.008844 0.002238 -0.000263 -0.003183 5 C -0.008949 0.005962 -0.323083 -0.127554 0.038728 0.108425 6 H -0.004082 0.000493 -0.033310 -0.004606 0.006167 0.052949 7 C 0.002700 0.003213 0.048406 0.005543 -0.003286 -0.272221 8 H 0.005069 0.002637 0.064569 -0.046115 -0.017477 -0.053343 9 C -0.021476 -0.019283 -0.021213 0.020885 -0.004736 0.040494 10 H -0.008615 -0.026005 -0.006039 0.002877 0.001118 -0.004123 11 C 0.378803 0.447187 0.010162 0.001411 0.000379 -0.001341 12 H 0.001306 -0.000429 0.000969 0.000371 0.000121 -0.005807 13 H 0.341122 0.008113 0.001162 -0.000014 -0.000139 0.009997 14 H 0.008113 0.367589 0.000486 -0.000068 -0.000089 -0.000357 15 O 0.001162 0.000486 8.897693 -0.164678 0.021933 -0.011530 16 O -0.000014 -0.000068 -0.164678 8.531446 0.166998 0.007374 17 H -0.000139 -0.000089 0.021933 0.166998 0.510683 0.008340 18 O 0.009997 -0.000357 -0.011530 0.007374 0.008340 8.727908 19 O -0.002552 -0.000424 -0.031932 -0.008035 -0.016570 -0.160550 20 H -0.000538 0.000100 0.004852 0.001554 -0.002967 0.029378 19 20 1 H -0.000144 0.000049 2 C 0.007171 -0.004050 3 H 0.001159 -0.000447 4 H 0.001542 0.000188 5 C 0.026537 0.012055 6 H -0.006516 -0.000859 7 C -0.048624 -0.021509 8 H -0.069408 0.005025 9 C -0.000617 0.006769 10 H 0.004637 0.000614 11 C -0.003725 0.000233 12 H 0.000211 -0.000112 13 H -0.002552 -0.000538 14 H -0.000424 0.000100 15 O -0.031932 0.004852 16 O -0.008035 0.001554 17 H -0.016570 -0.002967 18 O -0.160550 0.029378 19 O 8.504332 0.196798 20 H 0.196798 0.525238 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001954 -0.001090 0.000148 -0.001098 0.001670 0.000353 2 C -0.001090 0.021773 -0.001240 0.001814 -0.008877 0.000753 3 H 0.000148 -0.001240 -0.001165 -0.000560 0.000197 0.000001 4 H -0.001098 0.001814 -0.000560 0.001403 -0.003542 -0.000094 5 C 0.001670 -0.008877 0.000197 -0.003542 0.021593 0.000649 6 H 0.000353 0.000753 0.000001 -0.000094 0.000649 0.002130 7 C 0.002072 0.003211 0.000770 -0.000661 0.018084 -0.011332 8 H -0.000143 0.001746 0.000485 -0.000142 0.015920 -0.002009 9 C -0.007935 -0.002077 -0.001634 0.004289 -0.054900 0.002145 10 H -0.000206 -0.001430 -0.000068 0.000134 -0.006203 0.000363 11 C 0.001946 0.002341 0.000279 -0.000521 0.000931 -0.001986 12 H 0.000007 -0.001132 0.000053 0.000011 0.000105 -0.000939 13 H -0.000020 0.000500 0.000005 0.000075 -0.000296 0.000239 14 H 0.000101 -0.000032 0.000001 -0.000064 0.001247 -0.000035 15 O -0.000117 -0.000188 -0.000110 0.000198 -0.003189 0.001441 16 O 0.000021 0.000262 -0.000054 0.000002 -0.000942 0.000711 17 H 0.000002 -0.000077 -0.000013 -0.000006 -0.000070 0.000018 18 O 0.000028 0.001465 0.000014 -0.000011 0.001989 0.002909 19 O -0.000048 -0.000707 -0.000009 0.000009 -0.001512 -0.000736 20 H 0.000014 0.000048 0.000026 -0.000020 0.000430 0.000129 7 8 9 10 11 12 1 H 0.002072 -0.000143 -0.007935 -0.000206 0.001946 0.000007 2 C 0.003211 0.001746 -0.002077 -0.001430 0.002341 -0.001132 3 H 0.000770 0.000485 -0.001634 -0.000068 0.000279 0.000053 4 H -0.000661 -0.000142 0.004289 0.000134 -0.000521 0.000011 5 C 0.018084 0.015920 -0.054900 -0.006203 0.000931 0.000105 6 H -0.011332 -0.002009 0.002145 0.000363 -0.001986 -0.000939 7 C 0.028414 0.031290 -0.079971 -0.017218 0.023135 0.005651 8 H 0.031290 -0.021664 0.009671 0.003080 -0.004633 -0.000194 9 C -0.079971 0.009671 1.305500 -0.020206 -0.095173 -0.022421 10 H -0.017218 0.003080 -0.020206 -0.088399 0.007622 -0.001010 11 C 0.023135 -0.004633 -0.095173 0.007622 -0.013844 0.015340 12 H 0.005651 -0.000194 -0.022421 -0.001010 0.015340 0.010115 13 H -0.000648 -0.000617 0.002884 0.001731 0.015860 -0.001889 14 H 0.004118 0.000151 -0.002952 -0.002494 0.002543 0.004418 15 O -0.000380 0.000359 0.000257 0.000262 0.000343 -0.000025 16 O -0.002691 -0.000460 0.001526 0.000155 0.000032 0.000012 17 H -0.000105 0.000322 -0.000380 0.000015 0.000053 0.000002 18 O -0.028034 -0.015192 -0.003317 0.005069 0.000596 0.000574 19 O 0.007139 0.004186 0.000267 -0.000558 0.000035 -0.000010 20 H -0.001153 -0.000261 0.000325 -0.000062 -0.000036 -0.000013 13 14 15 16 17 18 1 H -0.000020 0.000101 -0.000117 0.000021 0.000002 0.000028 2 C 0.000500 -0.000032 -0.000188 0.000262 -0.000077 0.001465 3 H 0.000005 0.000001 -0.000110 -0.000054 -0.000013 0.000014 4 H 0.000075 -0.000064 0.000198 0.000002 -0.000006 -0.000011 5 C -0.000296 0.001247 -0.003189 -0.000942 -0.000070 0.001989 6 H 0.000239 -0.000035 0.001441 0.000711 0.000018 0.002909 7 C -0.000648 0.004118 -0.000380 -0.002691 -0.000105 -0.028034 8 H -0.000617 0.000151 0.000359 -0.000460 0.000322 -0.015192 9 C 0.002884 -0.002952 0.000257 0.001526 -0.000380 -0.003317 10 H 0.001731 -0.002494 0.000262 0.000155 0.000015 0.005069 11 C 0.015860 0.002543 0.000343 0.000032 0.000053 0.000596 12 H -0.001889 0.004418 -0.000025 0.000012 0.000002 0.000574 13 H 0.039540 -0.003066 0.000073 0.000023 0.000001 -0.000937 14 H -0.003066 0.007439 -0.000058 -0.000010 -0.000001 -0.000297 15 O 0.000073 -0.000058 0.003435 -0.000411 0.000035 0.001580 16 O 0.000023 -0.000010 -0.000411 0.001197 0.000022 0.000986 17 H 0.000001 -0.000001 0.000035 0.000022 -0.000049 0.000017 18 O -0.000937 -0.000297 0.001580 0.000986 0.000017 0.080504 19 O -0.000088 0.000050 -0.001367 -0.000465 -0.000278 -0.013334 20 H -0.000024 0.000014 0.000035 0.000072 -0.000007 0.000116 19 20 1 H -0.000048 0.000014 2 C -0.000707 0.000048 3 H -0.000009 0.000026 4 H 0.000009 -0.000020 5 C -0.001512 0.000430 6 H -0.000736 0.000129 7 C 0.007139 -0.001153 8 H 0.004186 -0.000261 9 C 0.000267 0.000325 10 H -0.000558 -0.000062 11 C 0.000035 -0.000036 12 H -0.000010 -0.000013 13 H -0.000088 -0.000024 14 H 0.000050 0.000014 15 O -0.001367 0.000035 16 O -0.000465 0.000072 17 H -0.000278 -0.000007 18 O -0.013334 0.000116 19 O 0.033645 0.001799 20 H 0.001799 -0.000968 Mulliken charges and spin densities: 1 2 1 H 0.335615 -0.006250 2 C -1.111935 0.017063 3 H 0.243030 -0.002875 4 H 0.217546 0.001215 5 C 0.474724 -0.016717 6 H 0.346659 -0.005290 7 C 0.789418 -0.018310 8 H 0.284875 0.021894 9 C -0.626504 1.035895 10 H 0.328184 -0.119426 11 C -0.794068 -0.045139 12 H 0.298951 0.008654 13 H 0.294451 0.053346 14 H 0.212533 0.011072 15 O -0.516594 0.002173 16 O -0.441865 -0.000012 17 H 0.290130 -0.000500 18 O -0.479493 0.034726 19 O -0.393290 0.028016 20 H 0.247631 0.000464 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.315744 0.009153 5 C 0.821383 -0.022007 7 C 1.074294 0.003584 9 C -0.298320 0.916470 11 C 0.011868 0.027933 15 O -0.516594 0.002173 16 O -0.151735 -0.000512 18 O -0.479493 0.034726 19 O -0.145659 0.028480 Electronic spatial extent (au): = 1323.1854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2405 Y= 0.8195 Z= -0.0673 Tot= 2.3866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9144 YY= -58.5132 ZZ= -52.4089 XY= 4.5653 XZ= -0.0432 YZ= 0.8242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3645 YY= -3.2343 ZZ= 2.8699 XY= 4.5653 XZ= -0.0432 YZ= 0.8242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7483 YYY= 4.2322 ZZZ= -0.8724 XYY= -9.2027 XXY= -16.3421 XXZ= 0.9646 XZZ= -6.1173 YZZ= -7.5870 YYZ= -7.1040 XYZ= -3.7269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.5655 YYYY= -607.3051 ZZZZ= -157.5355 XXXY= 32.4182 XXXZ= 1.8858 YYYX= -1.6695 YYYZ= 7.4679 ZZZX= 0.7404 ZZZY= -0.3296 XXYY= -249.3540 XXZZ= -176.4354 YYZZ= -118.3256 XXYZ= 2.6126 YYXZ= 6.7614 ZZXY= 4.1998 N-N= 5.087561585028D+02 E-N=-2.184510382177D+03 KE= 4.946517788315D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00100 4.48232 1.59940 1.49514 2 C(13) 0.00302 3.39983 1.21314 1.13406 3 H(1) 0.00001 0.03506 0.01251 0.01169 4 H(1) 0.00046 2.04249 0.72881 0.68130 5 C(13) 0.00866 9.73635 3.47417 3.24770 6 H(1) -0.00017 -0.74431 -0.26559 -0.24828 7 C(13) -0.01304 -14.66171 -5.23166 -4.89062 8 H(1) 0.00186 8.33191 2.97303 2.77923 9 C(13) 0.04059 45.63253 16.28282 15.22137 10 H(1) -0.01276 -57.02557 -20.34814 -19.02168 11 C(13) -0.02617 -29.41726 -10.49681 -9.81254 12 H(1) 0.01111 49.68061 17.72728 16.57167 13 H(1) 0.02943 131.54176 46.93737 43.87761 14 H(1) 0.00371 16.57954 5.91599 5.53034 15 O(17) -0.00063 0.38424 0.13711 0.12817 16 O(17) 0.00082 -0.49668 -0.17723 -0.16568 17 H(1) 0.00001 0.04071 0.01453 0.01358 18 O(17) 0.13354 -80.95096 -28.88532 -27.00233 19 O(17) 0.00821 -4.97888 -1.77659 -1.66077 20 H(1) -0.00009 -0.41979 -0.14979 -0.14003 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002100 0.009651 -0.007552 2 Atom 0.009052 -0.001402 -0.007650 3 Atom 0.002694 0.000417 -0.003111 4 Atom 0.000199 0.001407 -0.001606 5 Atom 0.000820 -0.005222 0.004403 6 Atom 0.000068 -0.004052 0.003985 7 Atom 0.015162 -0.008217 -0.006945 8 Atom 0.016106 -0.006845 -0.009261 9 Atom -0.548389 0.997754 -0.449364 10 Atom -0.052389 0.004706 0.047684 11 Atom -0.008470 0.007345 0.001125 12 Atom -0.005767 -0.005171 0.010938 13 Atom -0.002828 -0.003518 0.006346 14 Atom 0.013048 -0.006893 -0.006155 15 Atom 0.008379 -0.003355 -0.005024 16 Atom 0.003929 -0.002093 -0.001836 17 Atom 0.003558 -0.001464 -0.002093 18 Atom -0.113845 0.030594 0.083252 19 Atom 0.050712 0.008271 -0.058984 20 Atom 0.001168 -0.003312 0.002144 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006902 0.002222 -0.003442 2 Atom -0.007050 0.003764 -0.002050 3 Atom -0.004989 -0.001272 0.000880 4 Atom -0.002863 0.001319 -0.001737 5 Atom -0.007095 0.011318 -0.011127 6 Atom -0.002761 0.006281 -0.003197 7 Atom -0.004606 0.003905 -0.001819 8 Atom 0.003331 -0.008825 0.000533 9 Atom -0.074876 -0.016993 0.391847 10 Atom -0.016726 0.046753 -0.015290 11 Atom -0.001218 -0.013031 0.008300 12 Atom 0.003525 -0.005805 -0.008941 13 Atom -0.002514 -0.010409 0.007309 14 Atom 0.003423 -0.008366 -0.001957 15 Atom -0.011633 0.009170 -0.004870 16 Atom -0.000347 -0.000382 -0.000182 17 Atom -0.000026 -0.000292 0.000252 18 Atom -0.025673 -0.038732 0.128039 19 Atom 0.095994 0.017450 0.005017 20 Atom 0.003220 0.003855 -0.001101 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0084 -4.498 -1.605 -1.500 -0.2376 0.0933 0.9669 1 H(1) Bbb -0.0052 -2.768 -0.988 -0.923 0.8772 0.4480 0.1724 Bcc 0.0136 7.266 2.593 2.424 -0.4171 0.8891 -0.1884 Baa -0.0085 -1.144 -0.408 -0.382 -0.1603 0.1233 0.9793 2 C(13) Bbb -0.0049 -0.664 -0.237 -0.221 0.4574 0.8885 -0.0370 Bcc 0.0135 1.808 0.645 0.603 0.8747 -0.4420 0.1988 Baa -0.0036 -1.923 -0.686 -0.641 0.6212 0.6891 0.3731 3 H(1) Bbb -0.0033 -1.764 -0.629 -0.588 -0.1246 -0.3832 0.9152 Bcc 0.0069 3.687 1.316 1.230 0.7737 -0.6150 -0.1522 Baa -0.0024 -1.280 -0.457 -0.427 -0.0247 0.3996 0.9163 4 H(1) Bbb -0.0021 -1.124 -0.401 -0.375 0.8066 0.5494 -0.2179 Bcc 0.0045 2.404 0.858 0.802 -0.5905 0.7338 -0.3359 Baa -0.0125 -1.684 -0.601 -0.562 -0.0474 0.8202 0.5701 5 C(13) Bbb -0.0081 -1.093 -0.390 -0.365 0.8286 0.3510 -0.4362 Bcc 0.0207 2.776 0.991 0.926 0.5579 -0.4517 0.6962 Baa -0.0054 -2.901 -1.035 -0.968 0.4307 0.9023 0.0191 6 H(1) Bbb -0.0044 -2.370 -0.846 -0.790 0.6977 -0.3194 -0.6413 Bcc 0.0099 5.271 1.881 1.758 0.5725 -0.2895 0.7671 Baa -0.0096 -1.294 -0.462 -0.432 0.0909 0.8819 0.4626 7 C(13) Bbb -0.0071 -0.956 -0.341 -0.319 -0.2414 -0.4311 0.8694 Bcc 0.0168 2.251 0.803 0.751 0.9662 -0.1907 0.1737 Baa -0.0125 -6.645 -2.371 -2.217 0.3129 -0.2722 0.9099 8 H(1) Bbb -0.0068 -3.612 -1.289 -1.205 -0.0255 0.9553 0.2946 Bcc 0.0192 10.257 3.660 3.422 0.9494 0.1153 -0.2920 Baa -0.5528 -74.186 -26.471 -24.746 0.9082 0.1432 -0.3933 9 C(13) Bbb -0.5478 -73.506 -26.229 -24.519 0.4160 -0.2045 0.8861 Bcc 1.1006 147.692 52.700 49.265 -0.0465 0.9683 0.2453 Baa -0.0722 -38.508 -13.741 -12.845 0.9289 0.1334 -0.3453 10 H(1) Bbb -0.0001 -0.080 -0.028 -0.027 -0.0172 0.9474 0.3197 Bcc 0.0723 38.587 13.769 12.871 0.3698 -0.2910 0.8824 Baa -0.0182 -2.436 -0.869 -0.813 0.7855 -0.1573 0.5986 11 C(13) Bbb 0.0016 0.210 0.075 0.070 0.4910 0.7471 -0.4480 Bcc 0.0166 2.226 0.794 0.743 -0.3767 0.6458 0.6641 Baa -0.0095 -5.088 -1.816 -1.697 -0.4071 0.8738 0.2661 12 H(1) Bbb -0.0074 -3.940 -1.406 -1.314 0.8678 0.2791 0.4112 Bcc 0.0169 9.028 3.221 3.011 -0.2850 -0.3983 0.8719 Baa -0.0104 -5.552 -1.981 -1.852 0.7001 -0.3836 0.6023 13 H(1) Bbb -0.0056 -3.000 -1.070 -1.001 0.5221 0.8504 -0.0653 Bcc 0.0160 8.552 3.052 2.853 -0.4872 0.3601 0.7956 Baa -0.0095 -5.062 -1.806 -1.689 0.2915 0.3003 0.9082 14 H(1) Bbb -0.0073 -3.912 -1.396 -1.305 -0.2522 0.9400 -0.2298 Bcc 0.0168 8.975 3.202 2.994 0.9227 0.1621 -0.3498 Baa -0.0108 0.780 0.278 0.260 0.6045 0.7089 -0.3634 15 O(17) Bbb -0.0091 0.657 0.234 0.219 -0.0994 0.5197 0.8485 Bcc 0.0199 -1.437 -0.513 -0.479 0.7904 -0.4768 0.3846 Baa -0.0022 0.161 0.057 0.054 0.0792 0.8710 0.4849 16 O(17) Bbb -0.0017 0.126 0.045 0.042 0.0288 -0.4882 0.8723 Bcc 0.0040 -0.287 -0.103 -0.096 0.9964 -0.0551 -0.0637 Baa -0.0022 -1.171 -0.418 -0.390 0.0464 -0.3247 0.9447 17 H(1) Bbb -0.0014 -0.736 -0.263 -0.245 0.0241 0.9458 0.3239 Bcc 0.0036 1.906 0.680 0.636 0.9986 -0.0077 -0.0517 Baa -0.1212 8.771 3.130 2.926 0.9845 0.0195 0.1743 18 O(17) Bbb -0.0734 5.309 1.894 1.771 0.0936 0.7820 -0.6162 Bcc 0.1946 -14.079 -5.024 -4.696 -0.1483 0.6229 0.7681 Baa -0.0728 5.267 1.879 1.757 -0.5766 0.6524 0.4918 19 O(17) Bbb -0.0565 4.089 1.459 1.364 0.2477 -0.4341 0.8662 Bcc 0.1293 -9.356 -3.338 -3.121 0.7786 0.6212 0.0887 Baa -0.0060 -3.227 -1.151 -1.076 -0.5323 0.7690 0.3539 20 H(1) Bbb 0.0003 0.154 0.055 0.051 -0.4772 -0.6179 0.6249 Bcc 0.0058 3.072 1.096 1.025 0.6992 0.1638 0.6959 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003154524 -0.001695434 -0.000662432 2 6 0.000090366 -0.001196260 -0.000413249 3 1 0.001702071 -0.000761098 -0.003106961 4 1 0.001795399 -0.003008206 0.002213595 5 6 -0.005146051 -0.001607779 -0.000784656 6 1 -0.000648040 0.000006255 0.003144504 7 6 -0.000419483 -0.004931766 -0.003358739 8 1 0.001143466 0.000753355 -0.002699635 9 6 -0.000278613 -0.000487911 -0.000985993 10 1 -0.001513004 0.001387782 -0.003504755 11 6 -0.000544347 -0.000005849 0.000151350 12 1 0.000279941 -0.002431592 0.002775431 13 1 -0.001108620 0.003176534 0.002595467 14 1 -0.003971747 -0.001014652 -0.001125094 15 8 -0.001184973 0.002193421 0.015936080 16 8 0.011086308 -0.009983230 -0.011116309 17 1 -0.000341595 0.010949577 -0.002699136 18 8 -0.015559726 0.002485062 0.004107545 19 8 0.013742685 0.007636475 -0.011047895 20 1 0.004030489 -0.001464684 0.010580883 ------------------------------------------------------------------- Cartesian Forces: Max 0.015936080 RMS 0.005317234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018771668 RMS 0.004123143 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00393 0.00412 0.00555 0.00799 Eigenvalues --- 0.00847 0.00910 0.00926 0.01169 0.03725 Eigenvalues --- 0.04551 0.04558 0.05196 0.05596 0.05724 Eigenvalues --- 0.07024 0.07257 0.07736 0.08559 0.15531 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17496 0.17966 Eigenvalues --- 0.19575 0.20359 0.22091 0.25000 0.25000 Eigenvalues --- 0.28197 0.29727 0.32637 0.33033 0.33296 Eigenvalues --- 0.33936 0.33968 0.34157 0.34185 0.34218 Eigenvalues --- 0.34275 0.34352 0.35176 0.35958 0.37075 Eigenvalues --- 0.37478 0.39651 0.51058 0.52055 RFO step: Lambda=-4.71683438D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06537199 RMS(Int)= 0.00330878 Iteration 2 RMS(Cart)= 0.00318084 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00001788 RMS(Int)= 0.00002079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 -0.00355 0.00000 -0.01025 -0.01025 2.05994 R2 2.06740 -0.00356 0.00000 -0.01023 -0.01023 2.05716 R3 2.06869 -0.00412 0.00000 -0.01187 -0.01187 2.05682 R4 2.88512 -0.00685 0.00000 -0.02269 -0.02269 2.86243 R5 2.07384 -0.00311 0.00000 -0.00902 -0.00902 2.06482 R6 2.91711 -0.00677 0.00000 -0.02361 -0.02361 2.89350 R7 2.72030 -0.01024 0.00000 -0.02553 -0.02553 2.69477 R8 2.07066 -0.00294 0.00000 -0.00849 -0.00849 2.06217 R9 2.82993 -0.00699 0.00000 -0.02111 -0.02111 2.80883 R10 2.75733 -0.00956 0.00000 -0.02546 -0.02546 2.73186 R11 2.05390 -0.00405 0.00000 -0.01137 -0.01137 2.04253 R12 2.82294 -0.00680 0.00000 -0.02030 -0.02030 2.80264 R13 2.07439 -0.00359 0.00000 -0.01043 -0.01043 2.06395 R14 2.08535 -0.00418 0.00000 -0.01237 -0.01237 2.07298 R15 2.06963 -0.00423 0.00000 -0.01220 -0.01220 2.05743 R16 2.75132 -0.01750 0.00000 -0.04611 -0.04611 2.70521 R17 1.85512 -0.01126 0.00000 -0.02186 -0.02186 1.83327 R18 2.77447 -0.01877 0.00000 -0.05153 -0.05153 2.72294 R19 1.84547 -0.01139 0.00000 -0.02168 -0.02168 1.82379 A1 1.89361 0.00066 0.00000 0.00235 0.00232 1.89593 A2 1.89684 0.00061 0.00000 0.00392 0.00392 1.90076 A3 1.93348 -0.00099 0.00000 -0.00676 -0.00678 1.92670 A4 1.89110 0.00059 0.00000 0.00507 0.00507 1.89617 A5 1.93403 -0.00065 0.00000 -0.00404 -0.00405 1.92998 A6 1.91384 -0.00016 0.00000 -0.00011 -0.00011 1.91374 A7 1.92952 0.00056 0.00000 -0.00048 -0.00055 1.92897 A8 1.97268 -0.00241 0.00000 -0.01485 -0.01487 1.95781 A9 1.94897 0.00055 0.00000 0.00247 0.00249 1.95146 A10 1.89922 0.00037 0.00000 -0.00120 -0.00128 1.89794 A11 1.74968 -0.00004 0.00000 0.01030 0.01028 1.75997 A12 1.95076 0.00130 0.00000 0.00664 0.00664 1.95740 A13 1.91629 0.00089 0.00000 0.00500 0.00492 1.92120 A14 1.99515 -0.00334 0.00000 -0.02060 -0.02062 1.97453 A15 1.94862 0.00091 0.00000 0.00422 0.00417 1.95279 A16 1.91126 0.00077 0.00000 0.00076 0.00072 1.91199 A17 1.87420 -0.00022 0.00000 0.00903 0.00899 1.88319 A18 1.81255 0.00115 0.00000 0.00311 0.00310 1.81564 A19 2.03146 0.00129 0.00000 0.00708 0.00704 2.03849 A20 2.15675 -0.00286 0.00000 -0.01168 -0.01172 2.14503 A21 2.06335 0.00156 0.00000 0.00874 0.00870 2.07205 A22 1.97106 -0.00110 0.00000 -0.00726 -0.00728 1.96378 A23 1.94137 -0.00078 0.00000 -0.00481 -0.00483 1.93654 A24 1.93696 -0.00009 0.00000 0.00009 0.00009 1.93706 A25 1.85593 0.00079 0.00000 0.00359 0.00357 1.85949 A26 1.88367 0.00066 0.00000 0.00413 0.00412 1.88780 A27 1.86991 0.00067 0.00000 0.00523 0.00523 1.87514 A28 1.90630 -0.00291 0.00000 -0.01144 -0.01144 1.89486 A29 1.74220 -0.00086 0.00000 -0.00525 -0.00525 1.73696 A30 1.92100 -0.00214 0.00000 -0.00840 -0.00840 1.91260 A31 1.74534 -0.00066 0.00000 -0.00398 -0.00398 1.74136 D1 -1.06552 0.00038 0.00000 0.00805 0.00805 -1.05747 D2 1.06821 -0.00044 0.00000 -0.00443 -0.00442 1.06379 D3 -2.99756 -0.00019 0.00000 -0.00549 -0.00548 -3.00304 D4 3.11491 0.00063 0.00000 0.01226 0.01225 3.12716 D5 -1.03455 -0.00019 0.00000 -0.00021 -0.00022 -1.03477 D6 1.18287 0.00006 0.00000 -0.00127 -0.00128 1.18159 D7 1.02808 0.00041 0.00000 0.00858 0.00857 1.03666 D8 -3.12138 -0.00041 0.00000 -0.00390 -0.00389 -3.12527 D9 -0.90396 -0.00016 0.00000 -0.00496 -0.00495 -0.90891 D10 1.03317 -0.00014 0.00000 0.02561 0.02558 1.05874 D11 -1.12246 0.00059 0.00000 0.03577 0.03575 -1.08671 D12 3.10973 0.00074 0.00000 0.04280 0.04279 -3.13066 D13 -3.09944 -0.00081 0.00000 0.01393 0.01393 -3.08551 D14 1.02812 -0.00007 0.00000 0.02409 0.02410 1.05223 D15 -1.02287 0.00008 0.00000 0.03112 0.03114 -0.99172 D16 -1.18331 0.00000 0.00000 0.02889 0.02888 -1.15442 D17 2.94425 0.00074 0.00000 0.03905 0.03905 2.98331 D18 0.89326 0.00088 0.00000 0.04608 0.04609 0.93936 D19 -1.11038 0.00085 0.00000 0.00511 0.00513 -1.10525 D20 3.12882 0.00000 0.00000 -0.00089 -0.00087 3.12794 D21 1.11886 -0.00090 0.00000 -0.00751 -0.00753 1.11133 D22 2.54641 -0.00010 0.00000 0.00890 0.00891 2.55532 D23 -0.86815 0.00016 0.00000 0.02793 0.02794 -0.84021 D24 0.38808 0.00055 0.00000 0.01670 0.01668 0.40476 D25 -3.02647 0.00082 0.00000 0.03574 0.03571 -2.99076 D26 -1.60935 -0.00010 0.00000 0.00447 0.00448 -1.60487 D27 1.25928 0.00016 0.00000 0.02351 0.02351 1.28279 D28 -1.30400 -0.00233 0.00000 -0.07683 -0.07686 -1.38085 D29 0.79740 -0.00084 0.00000 -0.06236 -0.06235 0.73504 D30 2.82111 0.00047 0.00000 -0.05619 -0.05617 2.76494 D31 0.83608 -0.00015 0.00000 -0.00680 -0.00680 0.82928 D32 -1.24916 0.00013 0.00000 -0.00304 -0.00305 -1.25221 D33 2.95395 -0.00014 0.00000 -0.00652 -0.00652 2.94742 D34 -2.58312 0.00006 0.00000 0.01224 0.01226 -2.57087 D35 1.61482 0.00035 0.00000 0.01601 0.01600 1.63082 D36 -0.46526 0.00008 0.00000 0.01253 0.01253 -0.45273 D37 -1.58853 0.00098 0.00000 0.09586 0.09586 -1.49267 D38 1.75421 -0.00136 0.00000 -0.15740 -0.15740 1.59680 Item Value Threshold Converged? Maximum Force 0.018772 0.000450 NO RMS Force 0.004123 0.000300 NO Maximum Displacement 0.195988 0.001800 NO RMS Displacement 0.066148 0.001200 NO Predicted change in Energy=-2.529840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.987838 2.417446 0.346022 2 6 0 -0.061924 2.162604 0.200009 3 1 0 -0.564666 2.193125 1.165088 4 1 0 -0.517393 2.904589 -0.453188 5 6 0 -0.189568 0.788111 -0.423603 6 1 0 0.302770 0.762678 -1.398722 7 6 0 0.414075 -0.306184 0.461060 8 1 0 -0.101584 -0.337717 1.422278 9 6 0 1.873706 -0.137022 0.685007 10 1 0 2.258936 -0.450368 1.645045 11 6 0 2.832092 0.128548 -0.415235 12 1 0 2.491513 0.921884 -1.084204 13 1 0 2.973560 -0.764474 -1.036401 14 1 0 3.807633 0.410952 -0.022892 15 8 0 -1.535385 0.497753 -0.795059 16 8 0 -2.339590 0.471895 0.388949 17 1 0 -2.195285 -0.448091 0.660871 18 8 0 0.301897 -1.613194 -0.146409 19 8 0 -1.034401 -2.119138 0.039538 20 1 0 -1.446837 -1.793930 -0.770133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090076 0.000000 3 H 1.769593 1.088604 0.000000 4 H 1.772502 1.088421 1.768398 0.000000 5 C 2.152520 1.514733 2.153765 2.141921 0.000000 6 H 2.500342 2.156093 3.061331 2.480823 1.092658 7 C 2.785785 2.527773 2.774912 3.465912 1.531175 8 H 3.152157 2.783365 2.585683 3.768663 2.163910 9 C 2.724882 3.044695 3.406717 4.032894 2.518330 10 H 3.395219 3.781818 3.897582 4.833872 3.436322 11 C 3.036420 3.590437 4.277601 4.350505 3.092818 12 H 2.557986 3.115867 4.001950 3.658253 2.764504 13 H 3.997350 4.394390 5.110088 5.097933 3.576510 14 H 3.480425 4.253403 4.868720 5.010911 4.034902 15 O 3.369561 2.435770 2.767446 2.635535 1.426012 16 O 3.854710 2.842878 2.591405 3.153981 2.320092 17 H 4.294497 3.402844 3.144706 3.911127 2.593681 18 O 4.118138 3.809071 4.118133 4.601708 2.466706 19 O 4.976342 4.393720 4.481420 5.074240 3.062734 20 H 4.990905 4.302711 4.518840 4.800042 2.892705 6 7 8 9 10 6 H 0.000000 7 C 2.147940 0.000000 8 H 3.054900 1.091255 0.000000 9 C 2.760295 1.486368 2.117927 0.000000 10 H 3.816095 2.196843 2.373683 1.080861 0.000000 11 C 2.786905 2.608389 3.492894 1.483094 2.215492 12 H 2.216949 2.865613 3.820104 2.152458 3.063652 13 H 3.097837 3.000564 3.960269 2.136966 2.792759 14 H 3.781624 3.502103 4.234501 2.131073 2.433587 15 O 1.952795 2.454495 2.769545 3.770336 4.609763 16 O 3.203497 2.862391 2.594593 4.267352 4.855388 17 H 3.456613 2.620844 2.230585 4.080935 4.561654 18 O 2.685714 1.445641 2.061653 2.311043 2.896804 19 O 3.487332 2.358509 2.440405 3.578058 4.025980 20 H 3.161091 2.681831 2.955829 3.986073 4.622877 11 12 13 14 15 11 C 0.000000 12 H 1.092197 0.000000 13 H 1.096972 1.754554 0.000000 14 H 1.088745 1.766241 1.761961 0.000000 15 O 4.399481 4.059483 4.688502 5.399224 0.000000 16 O 5.245083 5.070722 5.638244 6.161305 1.431534 17 H 5.173494 5.185383 5.449569 6.102501 1.857370 18 O 3.083475 3.478577 2.941122 4.050014 2.872707 19 O 4.495406 4.789852 4.365377 5.463565 2.792070 20 H 4.704371 4.794256 4.546492 5.747115 2.293528 16 17 18 19 20 16 O 0.000000 17 H 0.970124 0.000000 18 O 3.407588 2.871426 0.000000 19 O 2.922167 2.127465 1.440919 0.000000 20 H 2.697118 2.102197 1.865413 0.965106 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.018453 2.406240 0.373805 2 6 0 -0.035499 2.167454 0.230866 3 1 0 -0.532657 2.194842 1.198927 4 1 0 -0.484086 2.922433 -0.412123 5 6 0 -0.185483 0.801437 -0.406250 6 1 0 0.301291 0.779385 -1.384242 7 6 0 0.407603 -0.310261 0.463734 8 1 0 -0.103351 -0.344700 1.427362 9 6 0 1.870603 -0.163615 0.681488 10 1 0 2.256526 -0.492251 1.636119 11 6 0 2.826745 0.100163 -0.421136 12 1 0 2.493663 0.905064 -1.079988 13 1 0 2.952532 -0.788197 -1.052280 14 1 0 3.808169 0.364961 -0.031194 15 8 0 -1.537142 0.533581 -0.773376 16 8 0 -2.335353 0.506476 0.414652 17 1 0 -2.202380 -0.418202 0.676241 18 8 0 0.274104 -1.609187 -0.156625 19 8 0 -1.068077 -2.098544 0.031328 20 1 0 -1.480242 -1.759242 -0.772676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0349757 1.3829299 0.9375918 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9212604663 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9086129565 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004741 -0.001154 0.006006 Ang= -0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836286371 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000460205 0.000238482 0.000046805 2 6 0.000401564 0.001105571 0.000015071 3 1 0.000278503 0.000251802 0.000014711 4 1 0.000019355 0.000294172 0.000241775 5 6 -0.000838497 0.000229997 -0.002403697 6 1 0.000168321 -0.000339287 0.000329572 7 6 0.003662497 -0.003420066 -0.001960286 8 1 -0.000097618 -0.000142612 0.000063700 9 6 0.001425934 0.001189574 0.001991917 10 1 0.000089204 -0.000031943 -0.000096164 11 6 0.000405963 0.000182715 0.000035452 12 1 0.000526997 -0.000038196 0.000042781 13 1 0.000009765 0.000074719 -0.000220190 14 1 0.000078605 -0.000085323 -0.000329941 15 8 -0.000897423 -0.000483141 0.004144822 16 8 0.002423822 -0.004025318 -0.003889917 17 1 -0.003916426 0.001625545 0.002825193 18 8 -0.006405408 -0.000049567 0.003202408 19 8 0.004832169 0.005620741 -0.002530886 20 1 -0.001707121 -0.002197865 -0.001523124 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405408 RMS 0.002040816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008788848 RMS 0.001914905 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-03 DEPred=-2.53D-03 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.0893D-01 Trust test= 6.52D-01 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00412 0.00453 0.00601 0.00794 Eigenvalues --- 0.00846 0.00911 0.01141 0.01251 0.03814 Eigenvalues --- 0.04569 0.04678 0.05390 0.05653 0.05742 Eigenvalues --- 0.07084 0.07287 0.07591 0.08387 0.14776 Eigenvalues --- 0.15580 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.17259 0.17456 Eigenvalues --- 0.19842 0.20612 0.22241 0.23773 0.25077 Eigenvalues --- 0.28260 0.30087 0.31107 0.32995 0.33319 Eigenvalues --- 0.33868 0.33952 0.34005 0.34177 0.34204 Eigenvalues --- 0.34248 0.34333 0.34637 0.35254 0.36845 Eigenvalues --- 0.37927 0.40802 0.50318 0.52329 RFO step: Lambda=-3.38504503D-03 EMin= 2.26655520D-03 Quartic linear search produced a step of -0.23530. Iteration 1 RMS(Cart)= 0.08835705 RMS(Int)= 0.01551580 Iteration 2 RMS(Cart)= 0.02532837 RMS(Int)= 0.00163476 Iteration 3 RMS(Cart)= 0.00160920 RMS(Int)= 0.00002748 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00002720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 -0.00038 0.00241 -0.01178 -0.00936 2.05058 R2 2.05716 -0.00011 0.00241 -0.01114 -0.00873 2.04843 R3 2.05682 0.00005 0.00279 -0.01252 -0.00973 2.04709 R4 2.86243 0.00187 0.00534 -0.01923 -0.01389 2.84854 R5 2.06482 -0.00021 0.00212 -0.01008 -0.00796 2.05687 R6 2.89350 -0.00044 0.00555 -0.02630 -0.02075 2.87275 R7 2.69477 0.00204 0.00601 -0.02315 -0.01715 2.67763 R8 2.06217 0.00011 0.00200 -0.00879 -0.00679 2.05538 R9 2.80883 0.00285 0.00497 -0.01563 -0.01066 2.79817 R10 2.73186 -0.00244 0.00599 -0.03225 -0.02626 2.70561 R11 2.04253 -0.00004 0.00268 -0.01220 -0.00952 2.03301 R12 2.80264 0.00103 0.00478 -0.01915 -0.01438 2.78826 R13 2.06395 -0.00022 0.00245 -0.01160 -0.00915 2.05480 R14 2.07298 0.00007 0.00291 -0.01301 -0.01010 2.06288 R15 2.05743 -0.00007 0.00287 -0.01314 -0.01027 2.04716 R16 2.70521 0.00000 0.01085 -0.04909 -0.03824 2.66697 R17 1.83327 -0.00133 0.00514 -0.02534 -0.02020 1.81307 R18 2.72294 -0.00462 0.01212 -0.06489 -0.05277 2.67017 R19 1.82379 0.00127 0.00510 -0.02120 -0.01610 1.80769 A1 1.89593 -0.00038 -0.00055 0.00033 -0.00022 1.89571 A2 1.90076 -0.00037 -0.00092 0.00245 0.00153 1.90229 A3 1.92670 0.00034 0.00159 -0.00564 -0.00405 1.92265 A4 1.89617 -0.00032 -0.00119 0.00400 0.00281 1.89898 A5 1.92998 0.00029 0.00095 -0.00294 -0.00199 1.92799 A6 1.91374 0.00041 0.00003 0.00201 0.00204 1.91578 A7 1.92897 -0.00060 0.00013 0.00075 0.00084 1.92981 A8 1.95781 0.00219 0.00350 -0.00743 -0.00392 1.95388 A9 1.95146 0.00060 -0.00059 0.00635 0.00573 1.95719 A10 1.89794 -0.00064 0.00030 -0.00632 -0.00600 1.89195 A11 1.75997 0.00072 -0.00242 0.01307 0.01063 1.77059 A12 1.95740 -0.00251 -0.00156 -0.00469 -0.00623 1.95117 A13 1.92120 -0.00084 -0.00116 -0.00705 -0.00823 1.91297 A14 1.97453 0.00366 0.00485 -0.00238 0.00254 1.97707 A15 1.95279 -0.00470 -0.00098 -0.01494 -0.01598 1.93681 A16 1.91199 -0.00132 -0.00017 0.00110 0.00090 1.91289 A17 1.88319 0.00093 -0.00212 0.00448 0.00220 1.88539 A18 1.81564 0.00233 -0.00073 0.02054 0.01983 1.83547 A19 2.03849 -0.00036 -0.00166 0.00536 0.00371 2.04220 A20 2.14503 0.00085 0.00276 -0.01002 -0.00726 2.13777 A21 2.07205 -0.00050 -0.00205 0.00641 0.00437 2.07642 A22 1.96378 0.00048 0.00171 -0.00528 -0.00357 1.96021 A23 1.93654 0.00008 0.00114 -0.00471 -0.00358 1.93296 A24 1.93706 0.00031 -0.00002 0.00148 0.00146 1.93852 A25 1.85949 -0.00027 -0.00084 0.00264 0.00179 1.86129 A26 1.88780 -0.00043 -0.00097 0.00226 0.00129 1.88909 A27 1.87514 -0.00024 -0.00123 0.00420 0.00297 1.87811 A28 1.89486 0.00722 0.00269 0.01035 0.01304 1.90789 A29 1.73696 0.00879 0.00123 0.03690 0.03814 1.77509 A30 1.91260 0.00032 0.00198 -0.00791 -0.00594 1.90667 A31 1.74136 0.00360 0.00094 0.01316 0.01410 1.75546 D1 -1.05747 0.00023 -0.00189 0.01577 0.01388 -1.04359 D2 1.06379 0.00050 0.00104 0.00308 0.00413 1.06791 D3 -3.00304 -0.00063 0.00129 -0.00409 -0.00281 -3.00584 D4 3.12716 0.00029 -0.00288 0.02094 0.01806 -3.13797 D5 -1.03477 0.00056 0.00005 0.00825 0.00830 -1.02647 D6 1.18159 -0.00057 0.00030 0.00108 0.00137 1.18296 D7 1.03666 0.00025 -0.00202 0.01654 0.01453 1.05119 D8 -3.12527 0.00052 0.00092 0.00385 0.00477 -3.12050 D9 -0.90891 -0.00062 0.00117 -0.00331 -0.00216 -0.91107 D10 1.05874 0.00123 -0.00602 0.05782 0.05177 1.11051 D11 -1.08671 0.00097 -0.00841 0.06334 0.05492 -1.03179 D12 -3.13066 -0.00124 -0.01007 0.04895 0.03893 -3.09173 D13 -3.08551 0.00147 -0.00328 0.04942 0.04611 -3.03939 D14 1.05223 0.00121 -0.00567 0.05494 0.04926 1.10149 D15 -0.99172 -0.00099 -0.00733 0.04055 0.03327 -0.95846 D16 -1.15442 0.00068 -0.00680 0.05909 0.05225 -1.10218 D17 2.98331 0.00042 -0.00919 0.06460 0.05540 3.03871 D18 0.93936 -0.00178 -0.01085 0.05021 0.03940 0.97876 D19 -1.10525 0.00039 -0.00121 0.05103 0.04985 -1.05540 D20 3.12794 0.00043 0.00021 0.04027 0.04043 -3.11481 D21 1.11133 0.00180 0.00177 0.04238 0.04416 1.15550 D22 2.55532 0.00100 -0.00210 0.01452 0.01240 2.56772 D23 -0.84021 0.00086 -0.00657 0.02349 0.01689 -0.82332 D24 0.40476 0.00050 -0.00393 0.02451 0.02060 0.42537 D25 -2.99076 0.00036 -0.00840 0.03348 0.02510 -2.96566 D26 -1.60487 -0.00118 -0.00105 0.00841 0.00737 -1.59750 D27 1.28279 -0.00132 -0.00553 0.01738 0.01186 1.29465 D28 -1.38085 0.00499 0.01808 0.12053 0.13858 -1.24227 D29 0.73504 0.00165 0.01467 0.10547 0.12010 0.85514 D30 2.76494 0.00167 0.01322 0.11862 0.13191 2.89685 D31 0.82928 0.00023 0.00160 0.00840 0.01000 0.83928 D32 -1.25221 0.00019 0.00072 0.01183 0.01255 -1.23966 D33 2.94742 0.00023 0.00153 0.00868 0.01021 2.95764 D34 -2.57087 0.00011 -0.00288 0.01732 0.01444 -2.55643 D35 1.63082 0.00007 -0.00377 0.02076 0.01699 1.64781 D36 -0.45273 0.00011 -0.00295 0.01760 0.01465 -0.43807 D37 -1.49267 -0.00199 -0.02256 -0.09218 -0.11473 -1.60740 D38 1.59680 0.00384 0.03704 0.28497 0.32201 1.91881 Item Value Threshold Converged? Maximum Force 0.008789 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.436520 0.001800 NO RMS Displacement 0.097541 0.001200 NO Predicted change in Energy=-2.226483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.031931 2.369199 0.262677 2 6 0 -0.023714 2.135090 0.171615 3 1 0 -0.477812 2.196676 1.153972 4 1 0 -0.492341 2.866054 -0.476120 5 6 0 -0.201654 0.754031 -0.405632 6 1 0 0.256940 0.689238 -1.390626 7 6 0 0.413606 -0.316234 0.481486 8 1 0 -0.102516 -0.337943 1.438646 9 6 0 1.865384 -0.128286 0.704125 10 1 0 2.257608 -0.437515 1.656979 11 6 0 2.805245 0.158888 -0.396444 12 1 0 2.449701 0.955397 -1.045677 13 1 0 2.942299 -0.721202 -1.027564 14 1 0 3.778219 0.442383 -0.013675 15 8 0 -1.557053 0.471964 -0.707371 16 8 0 -2.324107 0.548341 0.474815 17 1 0 -2.303773 -0.361321 0.779151 18 8 0 0.291050 -1.610922 -0.117398 19 8 0 -1.061309 -2.018083 -0.073804 20 1 0 -1.290316 -1.966286 -1.001129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085120 0.000000 3 H 1.761674 1.083984 0.000000 4 H 1.765245 1.083273 1.762236 0.000000 5 C 2.139424 1.507382 2.142394 2.133098 0.000000 6 H 2.481188 2.147057 3.047492 2.477150 1.088448 7 C 2.764373 2.509235 2.749833 3.444519 1.520195 8 H 3.162039 2.779833 2.578018 3.752851 2.145600 9 C 2.669635 2.995852 3.331423 3.989726 2.506529 10 H 3.365117 3.745536 3.830732 4.798531 3.423758 11 C 2.909392 3.497296 4.163512 4.267221 3.065244 12 H 2.391798 2.998543 3.866466 3.553958 2.734938 13 H 3.855491 4.288784 4.997026 4.996924 3.528108 14 H 3.366168 4.165847 4.749183 4.932110 4.011251 15 O 3.353108 2.426877 2.757533 2.630352 1.416939 16 O 3.824071 2.810963 2.566528 3.103456 2.307012 17 H 4.341590 3.435089 3.165117 3.908060 2.658313 18 O 4.066291 3.770307 4.087215 4.559133 2.432867 19 O 4.872691 4.287853 4.428554 4.933597 2.921256 20 H 5.078038 4.449820 4.757612 4.925841 2.989972 6 7 8 9 10 6 H 0.000000 7 C 2.130804 0.000000 8 H 3.031352 1.087662 0.000000 9 C 2.764674 1.480727 2.110949 0.000000 10 H 3.815776 2.190168 2.372292 1.075822 0.000000 11 C 2.786311 2.591609 3.474114 1.475486 2.207294 12 H 2.235628 2.845163 3.789248 2.139533 3.046548 13 H 3.054883 2.972460 3.937001 2.123686 2.784969 14 H 3.788976 3.484437 4.216426 2.121282 2.424368 15 O 1.950542 2.432722 2.716067 3.750427 4.579187 16 O 3.187715 2.870994 2.578747 4.249970 4.833378 17 H 3.516938 2.734006 2.298046 4.176339 4.645706 18 O 2.629260 1.431746 2.048571 2.313361 2.897007 19 O 3.286547 2.319485 2.455537 3.569600 4.063129 20 H 3.097986 2.797171 3.164629 4.030457 4.689397 11 12 13 14 15 11 C 0.000000 12 H 1.087356 0.000000 13 H 1.091629 1.747560 0.000000 14 H 1.083309 1.758741 1.755182 0.000000 15 O 4.384557 4.049967 4.665869 5.380262 0.000000 16 O 5.217377 5.026612 5.621736 6.122763 1.411301 17 H 5.268273 5.259207 5.560126 6.185882 1.860565 18 O 3.087275 3.479578 2.940939 4.048106 2.846396 19 O 4.448993 4.702479 4.315140 5.429414 2.616774 20 H 4.653561 4.746150 4.412024 5.697964 2.470326 16 17 18 19 20 16 O 0.000000 17 H 0.959436 0.000000 18 O 3.442700 3.016357 0.000000 19 O 2.912417 2.239668 1.412995 0.000000 20 H 3.093620 2.602385 1.846072 0.956587 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.066690 2.352279 0.212789 2 6 0 0.007599 2.131879 0.127718 3 1 0 -0.443831 2.218533 1.109412 4 1 0 -0.451505 2.857267 -0.532975 5 6 0 -0.191382 0.742939 -0.423149 6 1 0 0.264492 0.652963 -1.407427 7 6 0 0.409834 -0.319285 0.483058 8 1 0 -0.104867 -0.315473 1.441222 9 6 0 1.864576 -0.148319 0.699965 10 1 0 2.253943 -0.445241 1.657892 11 6 0 2.806572 0.104397 -0.407210 12 1 0 2.461488 0.893640 -1.070804 13 1 0 2.929728 -0.789310 -1.021844 14 1 0 3.784229 0.380861 -0.031292 15 8 0 -1.551261 0.474992 -0.717512 16 8 0 -2.315048 0.584744 0.464162 17 1 0 -2.307386 -0.319231 0.785548 18 8 0 0.267446 -1.623090 -0.091151 19 8 0 -1.090602 -2.009644 -0.037890 20 1 0 -1.320461 -1.971976 -0.965685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1028515 1.3927130 0.9550401 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1648165976 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1521105956 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009819 -0.001169 0.003678 Ang= 1.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833825470 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002320993 0.001772173 0.000570863 2 6 0.000500251 0.002226707 -0.000058739 3 1 -0.001023848 0.000855911 0.002703514 4 1 -0.001573274 0.002917485 -0.001590620 5 6 -0.000222458 0.001420046 0.000081022 6 1 0.000655291 -0.000212691 -0.002800562 7 6 0.000027900 -0.001236255 -0.001360025 8 1 -0.001507022 -0.000083284 0.003207839 9 6 0.000412046 -0.000310106 0.002500607 10 1 0.001498633 -0.000753760 0.003113143 11 6 0.000919007 0.000153713 -0.000127776 12 1 -0.000118980 0.002167499 -0.002305045 13 1 0.000822620 -0.002527696 -0.002583720 14 1 0.003457025 0.000835382 0.000644086 15 8 -0.001650048 0.005206093 -0.007679635 16 8 -0.004082697 0.006423232 0.002567225 17 1 0.000124973 -0.008581654 0.000030197 18 8 0.010377722 -0.001897390 0.000166851 19 8 -0.005630465 -0.010543992 0.006800607 20 1 -0.005307670 0.002168587 -0.003879831 ------------------------------------------------------------------- Cartesian Forces: Max 0.010543992 RMS 0.003403697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014075588 RMS 0.004068426 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.46D-03 DEPred=-2.23D-03 R=-1.11D+00 Trust test=-1.11D+00 RLast= 4.56D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72645. Iteration 1 RMS(Cart)= 0.06326027 RMS(Int)= 0.00687051 Iteration 2 RMS(Cart)= 0.00966061 RMS(Int)= 0.00024551 Iteration 3 RMS(Cart)= 0.00028037 RMS(Int)= 0.00000575 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05058 0.00269 0.00680 0.00000 0.00680 2.05738 R2 2.04843 0.00293 0.00634 0.00000 0.00634 2.05478 R3 2.04709 0.00360 0.00707 0.00000 0.00707 2.05416 R4 2.84854 0.00777 0.01009 0.00000 0.01009 2.85863 R5 2.05687 0.00282 0.00578 0.00000 0.00578 2.06265 R6 2.87275 0.01408 0.01507 0.00000 0.01507 2.88782 R7 2.67763 0.00584 0.01246 0.00000 0.01246 2.69008 R8 2.05538 0.00354 0.00493 0.00000 0.00493 2.06032 R9 2.79817 0.00699 0.00774 0.00000 0.00774 2.80591 R10 2.70561 0.00805 0.01907 0.00000 0.01907 2.72468 R11 2.03301 0.00352 0.00692 0.00000 0.00692 2.03993 R12 2.78826 0.00662 0.01044 0.00000 0.01044 2.79871 R13 2.05480 0.00300 0.00665 0.00000 0.00665 2.06145 R14 2.06288 0.00363 0.00733 0.00000 0.00733 2.07022 R15 2.04716 0.00355 0.00746 0.00000 0.00746 2.05462 R16 2.66697 0.00421 0.02778 0.00000 0.02778 2.69475 R17 1.81307 0.00815 0.01467 0.00000 0.01467 1.82774 R18 2.67017 0.01297 0.03833 0.00000 0.03833 2.70851 R19 1.80769 0.00515 0.01170 0.00000 0.01170 1.81938 A1 1.89571 -0.00099 0.00016 0.00000 0.00016 1.89588 A2 1.90229 -0.00098 -0.00111 0.00000 -0.00111 1.90117 A3 1.92265 0.00159 0.00294 0.00000 0.00294 1.92559 A4 1.89898 -0.00078 -0.00204 0.00000 -0.00204 1.89694 A5 1.92799 0.00057 0.00144 0.00000 0.00144 1.92943 A6 1.91578 0.00053 -0.00148 0.00000 -0.00148 1.91429 A7 1.92981 0.00109 -0.00061 0.00000 -0.00060 1.92921 A8 1.95388 -0.00241 0.00285 0.00000 0.00285 1.95673 A9 1.95719 -0.00253 -0.00417 0.00000 -0.00416 1.95303 A10 1.89195 -0.00009 0.00436 0.00000 0.00436 1.89630 A11 1.77059 -0.00247 -0.00772 0.00000 -0.00771 1.76288 A12 1.95117 0.00654 0.00453 0.00000 0.00452 1.95569 A13 1.91297 0.00014 0.00598 0.00000 0.00599 1.91896 A14 1.97707 -0.00341 -0.00184 0.00000 -0.00186 1.97521 A15 1.93681 0.00915 0.01161 0.00000 0.01162 1.94843 A16 1.91289 0.00076 -0.00066 0.00000 -0.00065 1.91224 A17 1.88539 -0.00310 -0.00160 0.00000 -0.00157 1.88383 A18 1.83547 -0.00370 -0.01441 0.00000 -0.01441 1.82106 A19 2.04220 -0.00075 -0.00270 0.00000 -0.00270 2.03951 A20 2.13777 0.00206 0.00527 0.00000 0.00527 2.14304 A21 2.07642 -0.00132 -0.00318 0.00000 -0.00318 2.07325 A22 1.96021 0.00114 0.00259 0.00000 0.00259 1.96280 A23 1.93296 0.00063 0.00260 0.00000 0.00260 1.93556 A24 1.93852 0.00050 -0.00106 0.00000 -0.00106 1.93746 A25 1.86129 -0.00089 -0.00130 0.00000 -0.00130 1.85999 A26 1.88909 -0.00083 -0.00094 0.00000 -0.00094 1.88815 A27 1.87811 -0.00071 -0.00216 0.00000 -0.00216 1.87595 A28 1.90789 0.00714 -0.00947 0.00000 -0.00947 1.89842 A29 1.77509 -0.00400 -0.02770 0.00000 -0.02770 1.74739 A30 1.90667 0.00544 0.00431 0.00000 0.00431 1.91098 A31 1.75546 0.00623 -0.01024 0.00000 -0.01024 1.74522 D1 -1.04359 -0.00085 -0.01009 0.00000 -0.01009 -1.05367 D2 1.06791 -0.00185 -0.00300 0.00000 -0.00300 1.06491 D3 -3.00584 0.00298 0.00204 0.00000 0.00204 -3.00380 D4 -3.13797 -0.00100 -0.01312 0.00000 -0.01312 3.13210 D5 -1.02647 -0.00200 -0.00603 0.00000 -0.00603 -1.03250 D6 1.18296 0.00283 -0.00100 0.00000 -0.00099 1.18197 D7 1.05119 -0.00073 -0.01056 0.00000 -0.01056 1.04063 D8 -3.12050 -0.00172 -0.00347 0.00000 -0.00347 -3.12397 D9 -0.91107 0.00310 0.00157 0.00000 0.00157 -0.90950 D10 1.11051 -0.00232 -0.03761 0.00000 -0.03760 1.07291 D11 -1.03179 -0.00102 -0.03990 0.00000 -0.03990 -1.07169 D12 -3.09173 -0.00037 -0.02828 0.00000 -0.02829 -3.12002 D13 -3.03939 -0.00258 -0.03350 0.00000 -0.03349 -3.07289 D14 1.10149 -0.00127 -0.03579 0.00000 -0.03579 1.06570 D15 -0.95846 -0.00062 -0.02417 0.00000 -0.02418 -0.98263 D16 -1.10218 -0.00224 -0.03795 0.00000 -0.03795 -1.14012 D17 3.03871 -0.00093 -0.04024 0.00000 -0.04024 2.99846 D18 0.97876 -0.00028 -0.02862 0.00000 -0.02863 0.95013 D19 -1.05540 -0.00356 -0.03621 0.00000 -0.03622 -1.09162 D20 -3.11481 -0.00229 -0.02937 0.00000 -0.02936 3.13901 D21 1.15550 -0.00357 -0.03208 0.00000 -0.03208 1.12341 D22 2.56772 -0.00302 -0.00901 0.00000 -0.00900 2.55871 D23 -0.82332 -0.00329 -0.01227 0.00000 -0.01227 -0.83558 D24 0.42537 -0.00137 -0.01497 0.00000 -0.01497 0.41040 D25 -2.96566 -0.00165 -0.01823 0.00000 -0.01823 -2.98390 D26 -1.59750 0.00382 -0.00535 0.00000 -0.00535 -1.60286 D27 1.29465 0.00354 -0.00861 0.00000 -0.00862 1.28603 D28 -1.24227 -0.00773 -0.10067 0.00000 -0.10067 -1.34294 D29 0.85514 -0.00403 -0.08724 0.00000 -0.08724 0.76790 D30 2.89685 -0.00647 -0.09583 0.00000 -0.09585 2.80101 D31 0.83928 0.00021 -0.00726 0.00000 -0.00727 0.83202 D32 -1.23966 0.00014 -0.00912 0.00000 -0.00912 -1.24878 D33 2.95764 0.00030 -0.00742 0.00000 -0.00742 2.95022 D34 -2.55643 0.00002 -0.01049 0.00000 -0.01049 -2.56692 D35 1.64781 -0.00005 -0.01234 0.00000 -0.01234 1.63547 D36 -0.43807 0.00010 -0.01065 0.00000 -0.01065 -0.44872 D37 -1.60740 -0.00275 0.08335 0.00000 0.08335 -1.52405 D38 1.91881 -0.00548 -0.23392 0.00000 -0.23392 1.68489 Item Value Threshold Converged? Maximum Force 0.014076 0.000450 NO RMS Force 0.004068 0.000300 NO Maximum Displacement 0.296015 0.001800 NO RMS Displacement 0.070111 0.001200 NO Predicted change in Energy=-7.644665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.000154 2.404709 0.323051 2 6 0 -0.051481 2.155024 0.192543 3 1 0 -0.540721 2.194211 1.162809 4 1 0 -0.511014 2.893627 -0.459293 5 6 0 -0.192872 0.778304 -0.418178 6 1 0 0.290020 0.741935 -1.396380 7 6 0 0.414502 -0.308985 0.467376 8 1 0 -0.101001 -0.337647 1.427651 9 6 0 1.872021 -0.134211 0.690527 10 1 0 2.259507 -0.446039 1.648598 11 6 0 2.825019 0.137212 -0.410165 12 1 0 2.479953 0.931175 -1.073909 13 1 0 2.965379 -0.752427 -1.033853 14 1 0 3.799889 0.420274 -0.020765 15 8 0 -1.541656 0.489490 -0.770038 16 8 0 -2.335545 0.492088 0.414532 17 1 0 -2.225183 -0.426935 0.695056 18 8 0 0.299649 -1.612850 -0.137314 19 8 0 -1.043140 -2.091843 0.010259 20 1 0 -1.406091 -1.837643 -0.844484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088720 0.000000 3 H 1.767428 1.087341 0.000000 4 H 1.770518 1.087012 1.766715 0.000000 5 C 2.148936 1.512722 2.150654 2.139509 0.000000 6 H 2.495106 2.153629 3.057562 2.479832 1.091507 7 C 2.779921 2.522700 2.768045 3.460061 1.528171 8 H 3.154870 2.782329 2.583370 3.764280 2.158906 9 C 2.709485 3.031244 3.386138 4.021038 2.515093 10 H 3.386711 3.771775 3.879200 4.824144 3.432891 11 C 3.001546 3.564978 4.246610 4.327742 3.085243 12 H 2.512490 3.083806 3.965179 3.629718 2.756328 13 H 3.958637 4.365633 5.079443 5.070418 3.563249 14 H 3.448871 4.229410 4.836177 4.989356 4.028432 15 O 3.365072 2.433349 2.764750 2.634134 1.423530 16 O 3.846217 2.834006 2.584286 3.140045 2.316544 17 H 4.308062 3.412332 3.150653 3.911142 2.611930 18 O 4.104074 3.798548 4.109775 4.590117 2.457453 19 O 4.948926 4.364916 4.466660 5.035727 3.023947 20 H 5.015048 4.341863 4.586277 4.830575 2.914929 6 7 8 9 10 6 H 0.000000 7 C 2.143249 0.000000 8 H 3.048532 1.090273 0.000000 9 C 2.761438 1.484825 2.116024 0.000000 10 H 3.816026 2.195020 2.373303 1.079482 0.000000 11 C 2.786490 2.603798 3.487786 1.481013 2.213253 12 H 2.221622 2.860008 3.811698 2.148921 3.058980 13 H 3.085788 2.992875 3.953951 2.133332 2.790639 14 H 3.783513 3.497278 4.229575 2.128395 2.431059 15 O 1.952196 2.448532 2.754901 3.765029 4.601506 16 O 3.199284 2.864833 2.589992 4.262867 4.849485 17 H 3.473702 2.652109 2.248736 4.107650 4.584981 18 O 2.670271 1.441840 2.058100 2.311719 2.896890 19 O 3.433110 2.347819 2.444141 3.576765 4.037363 20 H 3.136176 2.715203 3.019246 4.000494 4.646356 11 12 13 14 15 11 C 0.000000 12 H 1.090873 0.000000 13 H 1.095511 1.752643 0.000000 14 H 1.087258 1.764190 1.760108 0.000000 15 O 4.395618 4.057186 4.682448 5.394285 0.000000 16 O 5.238080 5.059375 5.634397 6.151277 1.425999 17 H 5.200414 5.206918 5.480602 6.126309 1.858371 18 O 3.084584 3.478936 2.941127 4.049551 2.865410 19 O 4.484204 4.767204 4.353438 5.455880 2.742382 20 H 4.689453 4.777062 4.508137 5.734015 2.332266 16 17 18 19 20 16 O 0.000000 17 H 0.967200 0.000000 18 O 3.417535 2.911014 0.000000 19 O 2.917267 2.153622 1.433280 0.000000 20 H 2.806537 2.243032 1.860153 0.962776 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.034340 2.391736 0.329304 2 6 0 -0.021474 2.158299 0.202519 3 1 0 -0.506065 2.202265 1.174912 4 1 0 -0.472483 2.905498 -0.445463 5 6 0 -0.186156 0.785512 -0.411210 6 1 0 0.292097 0.744481 -1.391504 7 6 0 0.408373 -0.313189 0.468960 8 1 0 -0.103543 -0.336642 1.431294 9 6 0 1.869272 -0.161029 0.686502 10 1 0 2.255950 -0.481235 1.642133 11 6 0 2.821717 0.098931 -0.417431 12 1 0 2.485948 0.899787 -1.077653 13 1 0 2.946055 -0.791050 -1.044024 14 1 0 3.802347 0.366205 -0.031351 15 8 0 -1.540586 0.518028 -0.758209 16 8 0 -2.329458 0.529432 0.429657 17 1 0 -2.231831 -0.391900 0.707312 18 8 0 0.271352 -1.613546 -0.138657 19 8 0 -1.077898 -2.072615 0.013247 20 1 0 -1.440487 -1.810677 -0.839310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0543235 1.3852832 0.9422783 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0626316562 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0499337684 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002623 -0.000373 0.001471 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007217 0.000790 -0.002209 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836781105 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000302081 0.000648894 0.000212481 2 6 0.000416377 0.001390406 -0.000014431 3 1 -0.000098719 0.000399436 0.000731032 4 1 -0.000405544 0.001011311 -0.000253954 5 6 -0.000612593 0.000521579 -0.001668880 6 1 0.000338153 -0.000283213 -0.000521266 7 6 0.002553235 -0.002800447 -0.001823148 8 1 -0.000453584 -0.000140828 0.000877209 9 6 0.001167071 0.000775507 0.002088430 10 1 0.000466859 -0.000228840 0.000774310 11 6 0.000535624 0.000190960 0.000016358 12 1 0.000357575 0.000564453 -0.000601007 13 1 0.000231492 -0.000636401 -0.000854520 14 1 0.000993797 0.000161692 -0.000064653 15 8 -0.001042004 0.000898213 0.001118165 16 8 0.000391962 -0.001352503 -0.002251544 17 1 -0.002365376 -0.001343219 0.001552301 18 8 -0.002326092 -0.000378345 0.002234382 19 8 0.002590603 0.001004561 -0.000367574 20 1 -0.003040915 -0.000403218 -0.001183691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040915 RMS 0.001203803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007560197 RMS 0.001515535 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00411 0.00519 0.00569 0.00804 Eigenvalues --- 0.00844 0.00916 0.01130 0.03403 0.04025 Eigenvalues --- 0.04675 0.04876 0.05258 0.05666 0.05743 Eigenvalues --- 0.07091 0.07293 0.07636 0.08748 0.14013 Eigenvalues --- 0.15581 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16614 0.17417 0.18081 Eigenvalues --- 0.19986 0.21959 0.22579 0.23728 0.25137 Eigenvalues --- 0.29269 0.30094 0.31706 0.33012 0.33326 Eigenvalues --- 0.33948 0.33988 0.34098 0.34198 0.34236 Eigenvalues --- 0.34256 0.34352 0.35052 0.35888 0.36876 Eigenvalues --- 0.38446 0.40836 0.50993 0.52330 RFO step: Lambda=-1.96107117D-03 EMin= 2.57273525D-03 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.09166476 RMS(Int)= 0.01272086 Iteration 2 RMS(Cart)= 0.02032399 RMS(Int)= 0.00121500 Iteration 3 RMS(Cart)= 0.00118787 RMS(Int)= 0.00004887 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00004884 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 0.00047 0.00000 -0.00541 -0.00541 2.05197 R2 2.05478 0.00071 0.00000 -0.00446 -0.00446 2.05032 R3 2.05416 0.00101 0.00000 -0.00448 -0.00448 2.04967 R4 2.85863 0.00343 0.00000 -0.00096 -0.00096 2.85767 R5 2.06265 0.00063 0.00000 -0.00403 -0.00403 2.05862 R6 2.88782 0.00320 0.00000 -0.00418 -0.00419 2.88364 R7 2.69008 0.00312 0.00000 -0.00660 -0.00660 2.68348 R8 2.06032 0.00099 0.00000 -0.00237 -0.00237 2.05795 R9 2.80591 0.00399 0.00000 0.00145 0.00145 2.80736 R10 2.72468 -0.00027 0.00000 -0.01834 -0.01834 2.70634 R11 2.03993 0.00092 0.00000 -0.00458 -0.00458 2.03535 R12 2.79871 0.00253 0.00000 -0.00422 -0.00422 2.79449 R13 2.06145 0.00066 0.00000 -0.00480 -0.00480 2.05665 R14 2.07022 0.00103 0.00000 -0.00463 -0.00463 2.06559 R15 2.05462 0.00091 0.00000 -0.00507 -0.00508 2.04954 R16 2.69475 0.00051 -0.00001 -0.02692 -0.02692 2.66782 R17 1.82774 0.00146 0.00000 -0.01174 -0.01174 1.81600 R18 2.70851 0.00006 -0.00001 -0.03588 -0.03589 2.67262 R19 1.81938 0.00209 0.00000 -0.00871 -0.00871 1.81067 A1 1.89588 -0.00054 0.00000 -0.00267 -0.00267 1.89320 A2 1.90117 -0.00053 0.00000 -0.00114 -0.00115 1.90003 A3 1.92559 0.00064 0.00000 0.00044 0.00043 1.92603 A4 1.89694 -0.00045 0.00000 -0.00036 -0.00036 1.89658 A5 1.92943 0.00037 0.00000 0.00013 0.00012 1.92956 A6 1.91429 0.00046 0.00000 0.00353 0.00352 1.91782 A7 1.92921 -0.00019 0.00000 -0.00143 -0.00143 1.92778 A8 1.95673 0.00079 0.00000 0.00222 0.00219 1.95893 A9 1.95303 0.00032 0.00000 0.00810 0.00809 1.96112 A10 1.89630 -0.00026 0.00000 -0.00708 -0.00708 1.88922 A11 1.76288 -0.00041 0.00000 -0.00338 -0.00338 1.75949 A12 1.95569 -0.00040 0.00000 0.00043 0.00038 1.95608 A13 1.91896 -0.00034 0.00000 -0.01085 -0.01095 1.90801 A14 1.97521 0.00182 0.00000 0.01073 0.01072 1.98594 A15 1.94843 -0.00172 0.00000 -0.01026 -0.01055 1.93788 A16 1.91224 -0.00087 0.00000 -0.00348 -0.00340 1.90885 A17 1.88383 -0.00034 0.00000 -0.00994 -0.01008 1.87375 A18 1.82106 0.00143 0.00000 0.02442 0.02444 1.84550 A19 2.03951 -0.00047 0.00000 0.00059 0.00059 2.04010 A20 2.14304 0.00118 0.00000 -0.00176 -0.00176 2.14128 A21 2.07325 -0.00072 0.00000 -0.00022 -0.00022 2.07302 A22 1.96280 0.00065 0.00000 0.00057 0.00057 1.96337 A23 1.93556 0.00024 0.00000 -0.00146 -0.00146 1.93411 A24 1.93746 0.00037 0.00000 0.00267 0.00267 1.94012 A25 1.85999 -0.00043 0.00000 -0.00064 -0.00064 1.85935 A26 1.88815 -0.00054 0.00000 -0.00146 -0.00146 1.88669 A27 1.87595 -0.00037 0.00000 0.00017 0.00017 1.87612 A28 1.89842 0.00756 0.00000 0.03089 0.03089 1.92931 A29 1.74739 0.00436 0.00001 0.04116 0.04117 1.78856 A30 1.91098 -0.00018 0.00000 -0.00439 -0.00439 1.90659 A31 1.74522 0.00462 0.00000 0.03175 0.03175 1.77697 D1 -1.05367 -0.00012 0.00000 0.01324 0.01324 -1.04043 D2 1.06491 -0.00005 0.00000 0.00470 0.00469 1.06961 D3 -3.00380 0.00031 0.00000 0.01363 0.01364 -2.99016 D4 3.13210 -0.00011 0.00000 0.01622 0.01622 -3.13487 D5 -1.03250 -0.00004 0.00000 0.00768 0.00767 -1.02483 D6 1.18197 0.00032 0.00000 0.01660 0.01661 1.19858 D7 1.04063 -0.00008 0.00000 0.01434 0.01434 1.05497 D8 -3.12397 0.00000 0.00000 0.00580 0.00579 -3.11818 D9 -0.90950 0.00035 0.00000 0.01472 0.01473 -0.89477 D10 1.07291 0.00027 0.00001 -0.07079 -0.07084 1.00207 D11 -1.07169 0.00037 0.00001 -0.06579 -0.06581 -1.13749 D12 -3.12002 -0.00149 0.00001 -0.09708 -0.09701 3.06615 D13 -3.07289 0.00037 0.00001 -0.07607 -0.07612 3.13418 D14 1.06570 0.00047 0.00001 -0.07107 -0.07109 0.99462 D15 -0.98263 -0.00139 0.00000 -0.10236 -0.10229 -1.08492 D16 -1.14012 -0.00047 0.00001 -0.08386 -0.08390 -1.22403 D17 2.99846 -0.00037 0.00001 -0.07887 -0.07887 2.91959 D18 0.95013 -0.00223 0.00001 -0.11016 -0.11008 0.84005 D19 -1.09162 -0.00121 0.00001 -0.03731 -0.03731 -1.12893 D20 3.13901 -0.00090 0.00001 -0.03724 -0.03723 3.10178 D21 1.12341 -0.00021 0.00001 -0.02742 -0.02741 1.09600 D22 2.55871 0.00014 0.00000 0.00302 0.00291 2.56162 D23 -0.83558 -0.00002 0.00000 -0.00325 -0.00335 -0.83894 D24 0.41040 -0.00004 0.00000 0.01212 0.01211 0.42251 D25 -2.98390 -0.00021 0.00000 0.00585 0.00585 -2.97805 D26 -1.60286 0.00001 0.00000 0.01259 0.01270 -1.59015 D27 1.28603 -0.00016 0.00000 0.00632 0.00644 1.29247 D28 -1.34294 0.00130 0.00002 0.04112 0.04106 -1.30187 D29 0.76790 -0.00040 0.00002 0.01483 0.01492 0.78282 D30 2.80101 -0.00085 0.00002 0.01835 0.01837 2.81938 D31 0.83202 0.00022 0.00000 0.02119 0.02119 0.85321 D32 -1.24878 0.00017 0.00000 0.02262 0.02262 -1.22615 D33 2.95022 0.00024 0.00000 0.02162 0.02162 2.97184 D34 -2.56692 0.00009 0.00000 0.01491 0.01492 -2.55200 D35 1.63547 0.00005 0.00000 0.01635 0.01635 1.65182 D36 -0.44872 0.00012 0.00000 0.01535 0.01535 -0.43337 D37 -1.52405 -0.00254 -0.00002 -0.31074 -0.31076 -1.83481 D38 1.68489 -0.00005 0.00004 0.02739 0.02743 1.71232 Item Value Threshold Converged? Maximum Force 0.007560 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.478330 0.001800 NO RMS Displacement 0.103892 0.001200 NO Predicted change in Energy=-1.157003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.961533 2.453656 0.374675 2 6 0 -0.076584 2.171082 0.227863 3 1 0 -0.576557 2.186622 1.190655 4 1 0 -0.550043 2.899991 -0.420959 5 6 0 -0.164343 0.795379 -0.393852 6 1 0 0.343973 0.779873 -1.357237 7 6 0 0.458385 -0.279610 0.492235 8 1 0 -0.032659 -0.274326 1.464249 9 6 0 1.924096 -0.126418 0.679850 10 1 0 2.327992 -0.431383 1.630600 11 6 0 2.853374 0.106490 -0.446642 12 1 0 2.517910 0.905810 -1.104681 13 1 0 2.944483 -0.789145 -1.066578 14 1 0 3.846076 0.358249 -0.089633 15 8 0 -1.488140 0.463025 -0.785779 16 8 0 -2.331394 0.374203 0.342971 17 1 0 -2.446557 -0.574712 0.441934 18 8 0 0.273140 -1.582396 -0.072952 19 8 0 -1.071873 -1.981189 0.106253 20 1 0 -1.455423 -1.765730 -0.744951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085858 0.000000 3 H 1.761492 1.084981 0.000000 4 H 1.765534 1.084639 1.762640 0.000000 5 C 2.146651 1.512213 2.148521 2.139835 0.000000 6 H 2.486454 2.150552 3.052553 2.484107 1.089374 7 C 2.781676 2.522296 2.764272 3.458427 1.525956 8 H 3.101206 2.740548 2.535142 3.728001 2.148057 9 C 2.770639 3.079857 3.444466 4.061071 2.522722 10 H 3.430453 3.810837 3.934960 4.856957 3.437307 11 C 3.124550 3.647211 4.332680 4.403130 3.095798 12 H 2.647004 3.179306 4.060145 3.722442 2.777040 13 H 4.065103 4.423275 5.133032 5.122330 3.553600 14 H 3.595400 4.332946 4.953965 5.088820 4.045626 15 O 3.363059 2.436682 2.776340 2.636650 1.420037 16 O 3.894676 2.885515 2.661369 3.183773 2.327318 17 H 4.559673 3.633454 3.417960 4.051532 2.790016 18 O 4.118734 3.781718 4.064995 4.570617 2.438890 19 O 4.886168 4.271621 4.334964 4.937224 2.963621 20 H 4.989835 4.283229 4.487768 4.763784 2.889539 6 7 8 9 10 6 H 0.000000 7 C 2.134513 0.000000 8 H 3.035453 1.089019 0.000000 9 C 2.732742 1.485590 2.113303 0.000000 10 H 3.785584 2.194160 2.371710 1.077061 0.000000 11 C 2.753129 2.601257 3.482199 1.478779 2.209133 12 H 2.192179 2.863042 3.807562 2.145382 3.050560 13 H 3.051057 2.978289 3.941256 2.128475 2.789771 14 H 3.748241 3.495981 4.226025 2.126267 2.426376 15 O 1.945146 2.444133 2.779341 3.760169 4.604532 16 O 3.195757 2.869254 2.638568 4.298059 4.900697 17 H 3.585941 2.920326 2.638610 4.400021 4.922376 18 O 2.689743 1.432132 2.041457 2.326422 2.906774 19 O 3.430727 2.320785 2.416092 3.570017 4.035419 20 H 3.176919 2.720632 3.021441 4.017282 4.662397 11 12 13 14 15 11 C 0.000000 12 H 1.088330 0.000000 13 H 1.093062 1.748224 0.000000 14 H 1.084572 1.759025 1.756077 0.000000 15 O 4.369310 4.043043 4.614642 5.380470 0.000000 16 O 5.251379 5.088620 5.583465 6.192620 1.411752 17 H 5.416906 5.406468 5.602223 6.383589 1.871561 18 O 3.106378 3.506369 2.958481 4.065987 2.791769 19 O 4.480140 4.763157 4.350588 5.449547 2.634992 20 H 4.707433 4.801448 4.518444 5.748619 2.229369 16 17 18 19 20 16 O 0.000000 17 H 0.960987 0.000000 18 O 3.284033 2.945723 0.000000 19 O 2.681474 1.995148 1.414288 0.000000 20 H 2.555428 1.951811 1.863632 0.958165 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.043684 2.406447 0.425939 2 6 0 -0.004986 2.167485 0.276685 3 1 0 -0.500710 2.178037 1.241740 4 1 0 -0.452401 2.929935 -0.351751 5 6 0 -0.147475 0.812108 -0.378632 6 1 0 0.356583 0.801285 -1.344315 7 6 0 0.436656 -0.307693 0.477744 8 1 0 -0.050505 -0.307958 1.451724 9 6 0 1.907790 -0.215328 0.662706 10 1 0 2.302955 -0.559166 1.603812 11 6 0 2.841454 0.010006 -0.461698 12 1 0 2.534598 0.837753 -1.098202 13 1 0 2.896088 -0.872679 -1.104089 14 1 0 3.844281 0.214666 -0.102881 15 8 0 -1.484357 0.540454 -0.772912 16 8 0 -2.326537 0.455715 0.356953 17 1 0 -2.477609 -0.490286 0.432809 18 8 0 0.199738 -1.587919 -0.118826 19 8 0 -1.158938 -1.939408 0.056285 20 1 0 -1.536860 -1.688247 -0.787619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1429941 1.3701675 0.9512568 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9165095556 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.9041387102 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.004076 0.000776 0.010792 Ang= -1.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832442522 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002545404 0.000736775 0.000434654 2 6 -0.000940318 -0.000193186 -0.000426220 3 1 -0.001267163 0.000233366 0.002462939 4 1 -0.001036347 0.001975358 -0.001385872 5 6 0.001254393 -0.000028868 0.001124546 6 1 -0.000140461 0.000411355 -0.002261745 7 6 -0.001317776 0.001005302 0.003860420 8 1 -0.001475097 0.000354883 0.001773612 9 6 -0.000911685 0.000257263 -0.000291013 10 1 0.000859471 -0.000537601 0.002402340 11 6 0.000431882 0.000191755 0.000351192 12 1 -0.000304319 0.001949236 -0.001659825 13 1 0.000355343 -0.001974950 -0.001930241 14 1 0.002578047 0.000500936 0.000599136 15 8 -0.000634195 -0.001094332 -0.008825286 16 8 -0.008477836 0.014467866 0.005773270 17 1 0.005211680 -0.002853181 0.003546363 18 8 0.006488548 -0.001667871 -0.002800556 19 8 -0.003887025 -0.013810700 0.005534568 20 1 0.000667455 0.000076595 -0.008282282 ------------------------------------------------------------------- Cartesian Forces: Max 0.014467866 RMS 0.003838617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035339173 RMS 0.006480012 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.34D-03 DEPred=-1.16D-03 R=-3.75D+00 Trust test=-3.75D+00 RLast= 4.25D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83923. Iteration 1 RMS(Cart)= 0.07803685 RMS(Int)= 0.00804174 Iteration 2 RMS(Cart)= 0.01366366 RMS(Int)= 0.00044622 Iteration 3 RMS(Cart)= 0.00044897 RMS(Int)= 0.00000660 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05197 0.00268 0.00454 0.00000 0.00454 2.05651 R2 2.05032 0.00277 0.00374 0.00000 0.00374 2.05406 R3 2.04967 0.00261 0.00376 0.00000 0.00376 2.05343 R4 2.85767 0.00291 0.00081 0.00000 0.00081 2.85848 R5 2.05862 0.00193 0.00338 0.00000 0.00338 2.06200 R6 2.88364 0.01079 0.00351 0.00000 0.00351 2.88715 R7 2.68348 0.00104 0.00554 0.00000 0.00554 2.68902 R8 2.05795 0.00225 0.00199 0.00000 0.00199 2.05994 R9 2.80736 0.00294 -0.00121 0.00000 -0.00121 2.80614 R10 2.70634 0.01578 0.01540 0.00000 0.01540 2.72173 R11 2.03535 0.00260 0.00384 0.00000 0.00384 2.03919 R12 2.79449 0.00404 0.00354 0.00000 0.00354 2.79803 R13 2.05665 0.00253 0.00403 0.00000 0.00403 2.06068 R14 2.06559 0.00274 0.00388 0.00000 0.00388 2.06947 R15 2.04954 0.00267 0.00426 0.00000 0.00426 2.05380 R16 2.66782 0.00867 0.02259 0.00000 0.02259 2.69042 R17 1.81600 0.00256 0.00985 0.00000 0.00985 1.82586 R18 2.67262 0.00659 0.03012 0.00000 0.03012 2.70274 R19 1.81067 0.00711 0.00731 0.00000 0.00731 1.81798 A1 1.89320 -0.00013 0.00224 0.00000 0.00224 1.89545 A2 1.90003 -0.00018 0.00096 0.00000 0.00096 1.90099 A3 1.92603 -0.00002 -0.00036 0.00000 -0.00036 1.92566 A4 1.89658 -0.00025 0.00030 0.00000 0.00031 1.89688 A5 1.92956 0.00019 -0.00010 0.00000 -0.00010 1.92945 A6 1.91782 0.00038 -0.00296 0.00000 -0.00296 1.91486 A7 1.92778 0.00104 0.00120 0.00000 0.00120 1.92898 A8 1.95893 0.00236 -0.00184 0.00000 -0.00184 1.95709 A9 1.96112 -0.01003 -0.00679 0.00000 -0.00679 1.95433 A10 1.88922 -0.00396 0.00594 0.00000 0.00594 1.89517 A11 1.75949 0.00313 0.00284 0.00000 0.00284 1.76233 A12 1.95608 0.00757 -0.00032 0.00000 -0.00032 1.95576 A13 1.90801 -0.00137 0.00919 0.00000 0.00920 1.91721 A14 1.98594 -0.00451 -0.00900 0.00000 -0.00900 1.97694 A15 1.93788 0.01316 0.00885 0.00000 0.00889 1.94677 A16 1.90885 0.00206 0.00285 0.00000 0.00284 1.91169 A17 1.87375 0.00210 0.00846 0.00000 0.00848 1.88223 A18 1.84550 -0.01127 -0.02051 0.00000 -0.02051 1.82499 A19 2.04010 -0.00093 -0.00049 0.00000 -0.00049 2.03960 A20 2.14128 0.00157 0.00148 0.00000 0.00148 2.14276 A21 2.07302 -0.00060 0.00019 0.00000 0.00019 2.07321 A22 1.96337 0.00046 -0.00048 0.00000 -0.00048 1.96290 A23 1.93411 0.00048 0.00122 0.00000 0.00122 1.93533 A24 1.94012 0.00019 -0.00224 0.00000 -0.00224 1.93788 A25 1.85935 -0.00044 0.00054 0.00000 0.00054 1.85988 A26 1.88669 -0.00041 0.00122 0.00000 0.00122 1.88792 A27 1.87612 -0.00035 -0.00014 0.00000 -0.00014 1.87598 A28 1.92931 -0.01717 -0.02592 0.00000 -0.02592 1.90339 A29 1.78856 -0.00121 -0.03455 0.00000 -0.03455 1.75401 A30 1.90659 0.03534 0.00369 0.00000 0.00369 1.91027 A31 1.77697 -0.00585 -0.02665 0.00000 -0.02665 1.75032 D1 -1.04043 0.00045 -0.01112 0.00000 -0.01112 -1.05154 D2 1.06961 -0.00227 -0.00394 0.00000 -0.00394 1.06567 D3 -2.99016 0.00169 -0.01145 0.00000 -0.01145 -3.00161 D4 -3.13487 0.00050 -0.01361 0.00000 -0.01361 3.13471 D5 -1.02483 -0.00222 -0.00644 0.00000 -0.00643 -1.03126 D6 1.19858 0.00174 -0.01394 0.00000 -0.01394 1.18464 D7 1.05497 0.00045 -0.01203 0.00000 -0.01203 1.04293 D8 -3.11818 -0.00227 -0.00486 0.00000 -0.00486 -3.12304 D9 -0.89477 0.00169 -0.01236 0.00000 -0.01237 -0.90713 D10 1.00207 -0.00100 0.05945 0.00000 0.05946 1.06153 D11 -1.13749 0.00051 0.05523 0.00000 0.05523 -1.08226 D12 3.06615 0.00868 0.08141 0.00000 0.08140 -3.13563 D13 3.13418 -0.00090 0.06388 0.00000 0.06389 -3.08512 D14 0.99462 0.00061 0.05966 0.00000 0.05966 1.05428 D15 -1.08492 0.00879 0.08584 0.00000 0.08583 -0.99909 D16 -1.22403 0.00443 0.07041 0.00000 0.07042 -1.15361 D17 2.91959 0.00594 0.06619 0.00000 0.06620 2.98579 D18 0.84005 0.01411 0.09238 0.00000 0.09237 0.93242 D19 -1.12893 0.00923 0.03131 0.00000 0.03131 -1.09762 D20 3.10178 0.01057 0.03125 0.00000 0.03125 3.13302 D21 1.09600 0.01043 0.02300 0.00000 0.02300 1.11900 D22 2.56162 -0.00307 -0.00244 0.00000 -0.00243 2.55920 D23 -0.83894 -0.00300 0.00282 0.00000 0.00283 -0.83611 D24 0.42251 0.00032 -0.01017 0.00000 -0.01017 0.41235 D25 -2.97805 0.00040 -0.00491 0.00000 -0.00491 -2.98296 D26 -1.59015 0.00278 -0.01066 0.00000 -0.01068 -1.60083 D27 1.29247 0.00286 -0.00541 0.00000 -0.00542 1.28705 D28 -1.30187 -0.00387 -0.03446 0.00000 -0.03445 -1.33633 D29 0.78282 0.00334 -0.01252 0.00000 -0.01253 0.77029 D30 2.81938 0.00116 -0.01542 0.00000 -0.01542 2.80396 D31 0.85321 0.00021 -0.01778 0.00000 -0.01778 0.83543 D32 -1.22615 0.00014 -0.01899 0.00000 -0.01899 -1.24514 D33 2.97184 0.00014 -0.01815 0.00000 -0.01815 2.95369 D34 -2.55200 0.00025 -0.01252 0.00000 -0.01252 -2.56452 D35 1.65182 0.00018 -0.01372 0.00000 -0.01372 1.63810 D36 -0.43337 0.00018 -0.01288 0.00000 -0.01288 -0.44625 D37 -1.83481 0.01134 0.26080 0.00000 0.26080 -1.57401 D38 1.71232 0.00504 -0.02302 0.00000 -0.02302 1.68930 Item Value Threshold Converged? Maximum Force 0.035339 0.000450 NO RMS Force 0.006480 0.000300 NO Maximum Displacement 0.404831 0.001800 NO RMS Displacement 0.086964 0.001200 NO Predicted change in Energy=-2.829096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.994126 2.413102 0.330938 2 6 0 -0.055390 2.158073 0.197572 3 1 0 -0.546697 2.193735 1.166504 4 1 0 -0.516970 2.894991 -0.454089 5 6 0 -0.188019 0.781236 -0.414646 6 1 0 0.299313 0.747889 -1.390368 7 6 0 0.421563 -0.303880 0.471442 8 1 0 -0.090309 -0.326874 1.433582 9 6 0 1.880426 -0.132513 0.689206 10 1 0 2.270315 -0.443035 1.646288 11 6 0 2.829985 0.132492 -0.415531 12 1 0 2.486584 0.927225 -1.078546 13 1 0 2.962568 -0.758333 -1.038535 14 1 0 3.807776 0.410643 -0.031153 15 8 0 -1.532865 0.485254 -0.773286 16 8 0 -2.335651 0.473484 0.402445 17 1 0 -2.262623 -0.455946 0.656161 18 8 0 0.295394 -1.607919 -0.126861 19 8 0 -1.048138 -2.073954 0.025730 20 1 0 -1.414001 -1.826203 -0.828831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088260 0.000000 3 H 1.766473 1.086961 0.000000 4 H 1.769716 1.086631 1.766060 0.000000 5 C 2.148569 1.512640 2.150311 2.139562 0.000000 6 H 2.493711 2.153134 3.056763 2.480521 1.091164 7 C 2.780209 2.522638 2.767439 3.459802 1.527815 8 H 3.146314 2.775590 2.575478 3.758425 2.157174 9 C 2.719198 3.039057 3.395610 4.027457 2.516325 10 H 3.393570 3.778021 3.888226 4.829385 3.433612 11 C 3.021386 3.578304 4.260697 4.339930 3.086943 12 H 2.534148 3.099208 3.980589 3.644638 2.759634 13 H 3.975956 4.375095 5.088403 5.078931 3.561701 14 H 3.472402 4.246160 4.855433 5.005426 4.031226 15 O 3.364758 2.433890 2.766627 2.634533 1.422969 16 O 3.854173 2.842429 2.596807 3.147213 2.318334 17 H 4.352427 3.451851 3.197759 3.938114 2.642201 18 O 4.106875 3.796183 4.102985 4.587289 2.454500 19 O 4.939399 4.350302 4.445895 5.020237 3.014274 20 H 5.011571 4.332872 4.570939 4.820246 2.910897 6 7 8 9 10 6 H 0.000000 7 C 2.141845 0.000000 8 H 3.046574 1.090071 0.000000 9 C 2.756747 1.484948 2.115578 0.000000 10 H 3.811092 2.194883 2.373032 1.079093 0.000000 11 C 2.780884 2.603390 3.486883 1.480653 2.212591 12 H 2.216653 2.860488 3.811027 2.148352 3.057630 13 H 3.079841 2.990530 3.951909 2.132551 2.790502 14 H 3.777633 3.497082 4.229001 2.128054 2.430301 15 O 1.951062 2.447829 2.758765 3.764449 4.602199 16 O 3.198830 2.865534 2.597186 4.269048 4.858196 17 H 3.492995 2.694828 2.310841 4.155786 4.639832 18 O 2.673256 1.440279 2.055438 2.314113 2.898504 19 O 3.432747 2.343468 2.439625 3.575735 4.037107 20 H 3.142724 2.716150 3.019712 4.003283 4.649037 11 12 13 14 15 11 C 0.000000 12 H 1.090464 0.000000 13 H 1.095117 1.751933 0.000000 14 H 1.086826 1.763359 1.759460 0.000000 15 O 4.391684 4.055181 4.671808 5.392474 0.000000 16 O 5.241102 5.064895 5.627160 6.159030 1.423709 17 H 5.237312 5.241883 5.501460 6.170342 1.860570 18 O 3.088124 3.483385 2.943937 4.052232 2.853379 19 O 4.483631 4.766629 4.353077 5.454939 2.724505 20 H 4.692410 4.781034 4.509842 5.736438 2.315177 16 17 18 19 20 16 O 0.000000 17 H 0.966201 0.000000 18 O 3.396293 2.912665 0.000000 19 O 2.879070 2.119049 1.430227 0.000000 20 H 2.766594 2.191567 1.860763 0.962034 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.037817 2.393683 0.345322 2 6 0 -0.017042 2.160122 0.214823 3 1 0 -0.503476 2.198881 1.186093 4 1 0 -0.466843 2.910280 -0.429932 5 6 0 -0.179179 0.790280 -0.405923 6 1 0 0.303297 0.753959 -1.383950 7 6 0 0.412763 -0.312468 0.470302 8 1 0 -0.095408 -0.331904 1.434480 9 6 0 1.875605 -0.171120 0.682867 10 1 0 2.263363 -0.495620 1.636169 11 6 0 2.825514 0.082676 -0.424200 12 1 0 2.494953 0.888401 -1.080437 13 1 0 2.938008 -0.806371 -1.053662 14 1 0 3.810173 0.339072 -0.042232 15 8 0 -1.531059 0.523060 -0.760679 16 8 0 -2.328968 0.519100 0.418419 17 1 0 -2.273084 -0.413262 0.665652 18 8 0 0.258570 -1.609747 -0.136075 19 8 0 -1.093175 -2.050439 0.019251 20 1 0 -1.457709 -1.789854 -0.832054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0685634 1.3827173 0.9436499 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.4964313356 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.4837677740 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000800 0.000154 0.002097 Ang= -0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.003287 -0.000624 -0.008696 Ang= 1.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836945461 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000672988 0.000654907 0.000247798 2 6 0.000182611 0.001116711 -0.000078013 3 1 -0.000293540 0.000365219 0.001015235 4 1 -0.000499851 0.001166752 -0.000439637 5 6 -0.000277494 0.000410163 -0.001184438 6 1 0.000262181 -0.000169372 -0.000810935 7 6 0.001886125 -0.002132617 -0.000830017 8 1 -0.000706102 -0.000031736 0.000955092 9 6 0.000850793 0.000681664 0.001665967 10 1 0.000525855 -0.000277655 0.001037020 11 6 0.000524474 0.000200854 0.000080181 12 1 0.000251147 0.000785609 -0.000769522 13 1 0.000261770 -0.000848975 -0.001030435 14 1 0.001244027 0.000219955 0.000045868 15 8 -0.000991727 0.000529431 -0.000230855 16 8 -0.001003691 0.000919680 -0.001279098 17 1 -0.000672248 -0.001847179 0.001832306 18 8 -0.000954445 -0.000528794 0.001475314 19 8 0.001299892 -0.001012372 0.000592325 20 1 -0.002562764 -0.000202247 -0.002294155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562764 RMS 0.000988790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003904157 RMS 0.001275639 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00411 0.00557 0.00801 0.00835 Eigenvalues --- 0.00915 0.00957 0.01836 0.03629 0.04341 Eigenvalues --- 0.04606 0.05070 0.05659 0.05737 0.06722 Eigenvalues --- 0.07090 0.07293 0.07639 0.08720 0.14135 Eigenvalues --- 0.15578 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16026 0.16814 0.17401 0.18904 Eigenvalues --- 0.20200 0.22091 0.23040 0.23387 0.29047 Eigenvalues --- 0.29731 0.31559 0.32980 0.33306 0.33911 Eigenvalues --- 0.33965 0.34032 0.34152 0.34209 0.34252 Eigenvalues --- 0.34315 0.34771 0.34984 0.35541 0.38194 Eigenvalues --- 0.39193 0.42920 0.51317 0.52633 RFO step: Lambda=-5.85158036D-04 EMin= 3.02757711D-03 Quartic linear search produced a step of 0.03595. Iteration 1 RMS(Cart)= 0.02736139 RMS(Int)= 0.00026680 Iteration 2 RMS(Cart)= 0.00030969 RMS(Int)= 0.00001688 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00083 -0.00003 0.00154 0.00151 2.05803 R2 2.05406 0.00105 -0.00003 0.00226 0.00223 2.05629 R3 2.05343 0.00127 -0.00003 0.00286 0.00284 2.05627 R4 2.85848 0.00331 -0.00001 0.01038 0.01038 2.86885 R5 2.06200 0.00085 -0.00002 0.00182 0.00180 2.06380 R6 2.88715 0.00381 -0.00002 0.01317 0.01314 2.90030 R7 2.68902 0.00252 -0.00004 0.00479 0.00475 2.69377 R8 2.05994 0.00117 -0.00001 0.00298 0.00297 2.06291 R9 2.80614 0.00383 0.00001 0.01112 0.01113 2.81728 R10 2.72173 0.00187 -0.00011 0.00231 0.00220 2.72393 R11 2.03919 0.00119 -0.00003 0.00256 0.00253 2.04172 R12 2.79803 0.00278 -0.00002 0.00732 0.00730 2.80533 R13 2.06068 0.00096 -0.00003 0.00202 0.00199 2.06267 R14 2.06947 0.00131 -0.00003 0.00306 0.00303 2.07250 R15 2.05380 0.00119 -0.00003 0.00258 0.00255 2.05635 R16 2.69042 0.00141 -0.00016 -0.00113 -0.00128 2.68914 R17 1.82586 0.00221 -0.00007 0.00237 0.00231 1.82816 R18 2.70274 0.00140 -0.00021 -0.00135 -0.00156 2.70118 R19 1.81798 0.00296 -0.00005 0.00378 0.00373 1.82172 A1 1.89545 -0.00046 -0.00002 -0.00325 -0.00327 1.89218 A2 1.90099 -0.00047 -0.00001 -0.00265 -0.00266 1.89833 A3 1.92566 0.00054 0.00000 0.00336 0.00335 1.92902 A4 1.89688 -0.00041 0.00000 -0.00258 -0.00259 1.89429 A5 1.92945 0.00032 0.00000 0.00170 0.00170 1.93115 A6 1.91486 0.00045 0.00002 0.00321 0.00323 1.91809 A7 1.92898 -0.00020 -0.00001 -0.00184 -0.00184 1.92714 A8 1.95709 0.00118 0.00001 0.00681 0.00681 1.96390 A9 1.95433 -0.00050 0.00005 0.00012 0.00013 1.95446 A10 1.89517 -0.00048 -0.00004 -0.00476 -0.00479 1.89037 A11 1.76233 0.00012 -0.00002 -0.00492 -0.00494 1.75739 A12 1.95576 -0.00026 0.00000 0.00302 0.00300 1.95876 A13 1.91721 -0.00057 -0.00006 -0.00767 -0.00772 1.90949 A14 1.97694 0.00127 0.00006 0.00874 0.00875 1.98569 A15 1.94677 -0.00033 -0.00006 0.00258 0.00242 1.94920 A16 1.91169 -0.00049 -0.00002 -0.00551 -0.00549 1.90619 A17 1.88223 -0.00001 -0.00006 -0.00621 -0.00626 1.87597 A18 1.82499 0.00010 0.00014 0.00798 0.00806 1.83305 A19 2.03960 -0.00055 0.00000 -0.00273 -0.00274 2.03686 A20 2.14276 0.00125 -0.00001 0.00448 0.00446 2.14722 A21 2.07321 -0.00071 0.00000 -0.00384 -0.00385 2.06936 A22 1.96290 0.00062 0.00000 0.00376 0.00376 1.96665 A23 1.93533 0.00028 -0.00001 0.00139 0.00138 1.93671 A24 1.93788 0.00034 0.00002 0.00232 0.00233 1.94022 A25 1.85988 -0.00044 0.00000 -0.00246 -0.00247 1.85742 A26 1.88792 -0.00052 -0.00001 -0.00321 -0.00323 1.88469 A27 1.87598 -0.00037 0.00000 -0.00233 -0.00233 1.87365 A28 1.90339 0.00332 0.00018 0.01672 0.01690 1.92029 A29 1.75401 0.00280 0.00024 0.01952 0.01976 1.77377 A30 1.91027 0.00390 -0.00003 0.01442 0.01440 1.92467 A31 1.75032 0.00314 0.00018 0.02333 0.02351 1.77384 D1 -1.05154 -0.00007 0.00008 0.00893 0.00901 -1.04254 D2 1.06567 -0.00002 0.00003 0.00622 0.00625 1.07192 D3 -3.00161 0.00018 0.00008 0.01593 0.01601 -2.98560 D4 3.13471 -0.00005 0.00009 0.00972 0.00981 -3.13867 D5 -1.03126 0.00000 0.00004 0.00701 0.00705 -1.02421 D6 1.18464 0.00020 0.00010 0.01671 0.01681 1.20145 D7 1.04293 -0.00003 0.00008 0.00980 0.00989 1.05282 D8 -3.12304 0.00002 0.00003 0.00709 0.00713 -3.11591 D9 -0.90713 0.00022 0.00009 0.01680 0.01689 -0.89025 D10 1.06153 0.00018 -0.00041 0.02072 0.02032 1.08185 D11 -1.08226 0.00034 -0.00038 0.02741 0.02705 -1.05521 D12 -3.13563 -0.00042 -0.00056 0.00955 0.00900 -3.12663 D13 -3.08512 0.00036 -0.00044 0.01957 0.01912 -3.06600 D14 1.05428 0.00052 -0.00041 0.02625 0.02585 1.08013 D15 -0.99909 -0.00023 -0.00059 0.00840 0.00780 -0.99129 D16 -1.15361 0.00010 -0.00048 0.01257 0.01207 -1.14153 D17 2.98579 0.00026 -0.00046 0.01926 0.01880 3.00459 D18 0.93242 -0.00049 -0.00064 0.00140 0.00075 0.93317 D19 -1.09762 -0.00012 -0.00022 0.00744 0.00723 -1.09039 D20 3.13302 0.00026 -0.00022 0.01226 0.01204 -3.13812 D21 1.11900 0.00086 -0.00016 0.01918 0.01902 1.13802 D22 2.55920 -0.00016 0.00002 -0.00253 -0.00254 2.55666 D23 -0.83611 -0.00028 -0.00002 -0.01256 -0.01261 -0.84872 D24 0.41235 0.00005 0.00007 0.00536 0.00543 0.41778 D25 -2.98296 -0.00007 0.00003 -0.00467 -0.00464 -2.98760 D26 -1.60083 0.00023 0.00007 0.01093 0.01104 -1.58979 D27 1.28705 0.00011 0.00004 0.00090 0.00097 1.28802 D28 -1.33633 0.00095 0.00024 -0.01087 -0.01063 -1.34695 D29 0.77029 0.00004 0.00009 -0.02282 -0.02272 0.74757 D30 2.80396 -0.00047 0.00011 -0.02801 -0.02792 2.77604 D31 0.83543 0.00022 0.00012 0.02373 0.02385 0.85928 D32 -1.24514 0.00017 0.00013 0.02340 0.02353 -1.22161 D33 2.95369 0.00022 0.00012 0.02389 0.02402 2.97771 D34 -2.56452 0.00013 0.00009 0.01370 0.01379 -2.55073 D35 1.63810 0.00008 0.00009 0.01337 0.01346 1.65156 D36 -0.44625 0.00013 0.00009 0.01386 0.01395 -0.43230 D37 -1.57401 0.00014 -0.00180 0.00007 -0.00173 -1.57574 D38 1.68930 0.00063 0.00016 0.00557 0.00573 1.69503 Item Value Threshold Converged? Maximum Force 0.003904 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.088624 0.001800 NO RMS Displacement 0.027408 0.001200 NO Predicted change in Energy=-2.962617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.996311 2.428989 0.300967 2 6 0 -0.055147 2.167562 0.190767 3 1 0 -0.523591 2.206080 1.172160 4 1 0 -0.533916 2.905079 -0.450232 5 6 0 -0.198711 0.783813 -0.416976 6 1 0 0.275174 0.748534 -1.400289 7 6 0 0.426073 -0.310707 0.458918 8 1 0 -0.087937 -0.342449 1.421452 9 6 0 1.888436 -0.134378 0.689139 10 1 0 2.271526 -0.456588 1.646614 11 6 0 2.852865 0.138050 -0.406052 12 1 0 2.529481 0.950587 -1.059211 13 1 0 2.978518 -0.743305 -1.046537 14 1 0 3.833788 0.394660 -0.011004 15 8 0 -1.549956 0.490992 -0.763958 16 8 0 -2.363813 0.491235 0.403368 17 1 0 -2.309192 -0.434369 0.679371 18 8 0 0.297123 -1.613593 -0.144092 19 8 0 -1.033638 -2.107621 0.023832 20 1 0 -1.436007 -1.873101 -0.820215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089061 0.000000 3 H 1.766003 1.088143 0.000000 4 H 1.769903 1.088132 1.766596 0.000000 5 C 2.156415 1.518132 2.157254 2.147844 0.000000 6 H 2.497647 2.157362 3.062672 2.491570 1.092115 7 C 2.802866 2.538759 2.782947 3.476983 1.534771 8 H 3.179929 2.795678 2.597488 3.774723 2.158832 9 C 2.741790 3.053656 3.395427 4.050216 2.534315 10 H 3.429795 3.797244 3.889419 4.854695 3.449503 11 C 3.032337 3.596060 4.262388 4.373635 3.119174 12 H 2.527126 3.118297 3.984535 3.684466 2.807724 13 H 3.975973 4.382601 5.087854 5.099360 3.580953 14 H 3.505295 4.278751 4.864964 5.056872 4.071524 15 O 3.372444 2.440664 2.782716 2.637912 1.425483 16 O 3.880182 2.860980 2.630238 3.147030 2.333716 17 H 4.389574 3.476996 3.225397 3.947091 2.672092 18 O 4.126671 3.812265 4.122620 4.604644 2.463306 19 O 4.977783 4.388907 4.492975 5.059804 3.041678 20 H 5.067662 4.388145 4.630527 4.876644 2.958495 6 7 8 9 10 6 H 0.000000 7 C 2.145090 0.000000 8 H 3.047017 1.091643 0.000000 9 C 2.783497 1.490839 2.117930 0.000000 10 H 3.836842 2.199454 2.372928 1.080433 0.000000 11 C 2.829433 2.615124 3.495563 1.484514 2.214720 12 H 2.288899 2.884424 3.830993 2.155183 3.060747 13 H 3.107860 2.994747 3.956614 2.138140 2.799125 14 H 3.836544 3.511537 4.239715 2.134122 2.431663 15 O 1.949959 2.458218 2.758286 3.784854 4.616545 16 O 3.206810 2.903388 2.628904 4.307514 4.891870 17 H 3.521816 2.746920 2.343738 4.208346 4.681776 18 O 2.675473 1.441444 2.053048 2.326936 2.905779 19 O 3.449453 2.355621 2.442032 3.588152 4.035274 20 H 3.183959 2.746743 3.030719 4.043913 4.673066 11 12 13 14 15 11 C 0.000000 12 H 1.091518 0.000000 13 H 1.096721 1.752446 0.000000 14 H 1.088173 1.763238 1.760335 0.000000 15 O 4.431421 4.115848 4.702171 5.436995 0.000000 16 O 5.290900 5.127813 5.671579 6.212189 1.423030 17 H 5.305906 5.324803 5.570824 6.236995 1.875082 18 O 3.109452 3.520779 2.960014 4.069249 2.867963 19 O 4.509184 4.818862 4.370862 5.473066 2.764053 20 H 4.755069 4.873954 4.562421 5.793815 2.367506 16 17 18 19 20 16 O 0.000000 17 H 0.967422 0.000000 18 O 3.436655 2.976834 0.000000 19 O 2.944056 2.203756 1.429401 0.000000 20 H 2.819231 2.254143 1.878357 0.964010 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.025374 2.417954 0.312979 2 6 0 -0.029847 2.170738 0.205993 3 1 0 -0.493619 2.210480 1.189553 4 1 0 -0.501683 2.917563 -0.429345 5 6 0 -0.193935 0.791988 -0.407886 6 1 0 0.275312 0.755423 -1.393374 7 6 0 0.420251 -0.314861 0.459974 8 1 0 -0.090075 -0.344688 1.424526 9 6 0 1.885738 -0.158659 0.684808 10 1 0 2.268631 -0.490540 1.639053 11 6 0 2.849011 0.106643 -0.413146 12 1 0 2.533469 0.926525 -1.060940 13 1 0 2.960506 -0.773093 -1.058460 14 1 0 3.834838 0.348549 -0.021041 15 8 0 -1.550318 0.518441 -0.750523 16 8 0 -2.359187 0.523475 0.420254 17 1 0 -2.315438 -0.404113 0.691496 18 8 0 0.271847 -1.612969 -0.148840 19 8 0 -1.064503 -2.090513 0.022348 20 1 0 -1.467337 -1.846625 -0.818817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0398613 1.3644109 0.9277943 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.6540437183 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.6413763296 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000117 -0.000090 -0.003855 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837050042 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000296389 0.000004465 0.000013531 2 6 -0.000221608 -0.000665332 0.000092312 3 1 -0.000139289 0.000051544 0.000393721 4 1 -0.000227057 -0.000017610 -0.000226215 5 6 0.000808010 0.000354462 0.000176173 6 1 0.000162389 0.000074055 -0.000403918 7 6 -0.001004479 -0.000205008 0.000745963 8 1 -0.000248047 0.000192412 0.000479070 9 6 -0.000645807 -0.000020060 -0.000635070 10 1 -0.000069170 0.000021107 0.000314540 11 6 -0.000231498 -0.000285002 0.000138864 12 1 -0.000331067 0.000437372 -0.000246773 13 1 -0.000120639 -0.000172077 -0.000231285 14 1 0.000202013 -0.000013159 0.000188309 15 8 -0.000031744 -0.001660276 -0.000604338 16 8 0.000485707 0.000897198 0.000772923 17 1 0.000733729 -0.000570101 -0.000415724 18 8 0.000085739 -0.000183616 -0.001294265 19 8 -0.000185981 0.000973613 0.001883854 20 1 0.000682410 0.000786015 -0.001141672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883854 RMS 0.000575257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357646 RMS 0.000908427 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.05D-04 DEPred=-2.96D-04 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.06D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00406 0.00542 0.00783 0.00797 Eigenvalues --- 0.00830 0.00926 0.01820 0.03795 0.04286 Eigenvalues --- 0.04709 0.05088 0.05638 0.05705 0.07053 Eigenvalues --- 0.07256 0.07297 0.07695 0.08848 0.15517 Eigenvalues --- 0.15871 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16276 0.16704 0.17666 0.19473 Eigenvalues --- 0.20451 0.22109 0.23312 0.26448 0.29317 Eigenvalues --- 0.29428 0.31784 0.32958 0.33272 0.33876 Eigenvalues --- 0.33963 0.34117 0.34191 0.34209 0.34261 Eigenvalues --- 0.34330 0.35154 0.35734 0.37804 0.38440 Eigenvalues --- 0.43203 0.50091 0.51884 0.52817 RFO step: Lambda=-1.89148354D-04 EMin= 3.34284482D-03 Quartic linear search produced a step of -0.39251. Iteration 1 RMS(Cart)= 0.03757799 RMS(Int)= 0.00136617 Iteration 2 RMS(Cart)= 0.00139112 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00029 -0.00059 0.00198 0.00139 2.05941 R2 2.05629 0.00042 -0.00088 0.00254 0.00166 2.05796 R3 2.05627 0.00022 -0.00111 0.00258 0.00147 2.05774 R4 2.86885 -0.00049 -0.00407 0.00561 0.00154 2.87039 R5 2.06380 0.00043 -0.00071 0.00224 0.00153 2.06533 R6 2.90030 -0.00174 -0.00516 0.00572 0.00056 2.90086 R7 2.69377 -0.00079 -0.00186 0.00211 0.00025 2.69402 R8 2.06291 0.00053 -0.00117 0.00298 0.00182 2.06472 R9 2.81728 -0.00125 -0.00437 0.00465 0.00028 2.81756 R10 2.72393 -0.00124 -0.00086 0.00181 0.00094 2.72488 R11 2.04172 0.00025 -0.00099 0.00244 0.00144 2.04317 R12 2.80533 -0.00021 -0.00286 0.00465 0.00179 2.80711 R13 2.06267 0.00057 -0.00078 0.00266 0.00188 2.06455 R14 2.07250 0.00026 -0.00119 0.00280 0.00161 2.07411 R15 2.05635 0.00025 -0.00100 0.00250 0.00150 2.05785 R16 2.68914 -0.00040 0.00050 0.00082 0.00132 2.69046 R17 1.82816 0.00047 -0.00091 0.00315 0.00224 1.83040 R18 2.70118 -0.00098 0.00061 0.00110 0.00171 2.70289 R19 1.82172 0.00091 -0.00147 0.00409 0.00262 1.82434 A1 1.89218 -0.00001 0.00128 -0.00162 -0.00034 1.89184 A2 1.89833 0.00018 0.00104 -0.00098 0.00007 1.89840 A3 1.92902 -0.00005 -0.00132 0.00188 0.00057 1.92959 A4 1.89429 0.00007 0.00102 -0.00141 -0.00039 1.89390 A5 1.93115 0.00013 -0.00067 0.00144 0.00078 1.93193 A6 1.91809 -0.00032 -0.00127 0.00056 -0.00071 1.91738 A7 1.92714 -0.00034 0.00072 0.00232 0.00302 1.93016 A8 1.96390 0.00056 -0.00267 0.00384 0.00115 1.96506 A9 1.95446 0.00118 -0.00005 -0.00032 -0.00037 1.95409 A10 1.89037 0.00057 0.00188 0.00243 0.00431 1.89468 A11 1.75739 0.00027 0.00194 -0.00064 0.00131 1.75871 A12 1.95876 -0.00228 -0.00118 -0.00785 -0.00902 1.94974 A13 1.90949 0.00010 0.00303 -0.00361 -0.00058 1.90891 A14 1.98569 0.00039 -0.00344 0.00416 0.00074 1.98643 A15 1.94920 -0.00184 -0.00095 -0.00316 -0.00407 1.94512 A16 1.90619 0.00005 0.00216 0.00048 0.00263 1.90882 A17 1.87597 0.00038 0.00246 -0.00142 0.00103 1.87700 A18 1.83305 0.00096 -0.00316 0.00356 0.00042 1.83347 A19 2.03686 0.00026 0.00108 -0.00115 -0.00007 2.03679 A20 2.14722 -0.00089 -0.00175 0.00084 -0.00091 2.14632 A21 2.06936 0.00062 0.00151 -0.00045 0.00106 2.07042 A22 1.96665 -0.00026 -0.00147 0.00120 -0.00027 1.96638 A23 1.93671 0.00002 -0.00054 0.00106 0.00052 1.93722 A24 1.94022 -0.00006 -0.00092 0.00115 0.00024 1.94045 A25 1.85742 0.00005 0.00097 -0.00158 -0.00061 1.85680 A26 1.88469 0.00018 0.00127 -0.00128 -0.00001 1.88468 A27 1.87365 0.00011 0.00091 -0.00080 0.00011 1.87376 A28 1.92029 -0.00343 -0.00663 -0.00161 -0.00824 1.91205 A29 1.77377 -0.00160 -0.00776 0.00123 -0.00653 1.76724 A30 1.92467 -0.00436 -0.00565 0.00174 -0.00391 1.92076 A31 1.77384 -0.00228 -0.00923 0.00341 -0.00582 1.76802 D1 -1.04254 0.00001 -0.00354 0.00504 0.00151 -1.04103 D2 1.07192 0.00089 -0.00245 0.01244 0.01000 1.08192 D3 -2.98560 -0.00077 -0.00628 0.00466 -0.00163 -2.98723 D4 -3.13867 -0.00003 -0.00385 0.00491 0.00105 -3.13761 D5 -1.02421 0.00084 -0.00277 0.01231 0.00954 -1.01467 D6 1.20145 -0.00082 -0.00660 0.00452 -0.00209 1.19936 D7 1.05282 0.00000 -0.00388 0.00538 0.00150 1.05432 D8 -3.11591 0.00087 -0.00280 0.01278 0.00999 -3.10592 D9 -0.89025 -0.00079 -0.00663 0.00500 -0.00164 -0.89188 D10 1.08185 0.00006 -0.00797 -0.02866 -0.03663 1.04521 D11 -1.05521 -0.00035 -0.01062 -0.02950 -0.04012 -1.09534 D12 -3.12663 -0.00055 -0.00353 -0.03472 -0.03825 3.11830 D13 -3.06600 0.00039 -0.00750 -0.02151 -0.02900 -3.09500 D14 1.08013 -0.00002 -0.01015 -0.02235 -0.03249 1.04764 D15 -0.99129 -0.00021 -0.00306 -0.02757 -0.03062 -1.02191 D16 -1.14153 -0.00012 -0.00474 -0.02486 -0.02961 -1.17114 D17 3.00459 -0.00053 -0.00738 -0.02570 -0.03309 2.97150 D18 0.93317 -0.00072 -0.00030 -0.03093 -0.03123 0.90195 D19 -1.09039 -0.00027 -0.00284 -0.00237 -0.00522 -1.09561 D20 -3.13812 -0.00053 -0.00473 -0.00457 -0.00929 3.13578 D21 1.13802 -0.00042 -0.00747 -0.00389 -0.01135 1.12667 D22 2.55666 0.00062 0.00100 0.00288 0.00389 2.56054 D23 -0.84872 0.00067 0.00495 -0.00054 0.00442 -0.84430 D24 0.41778 0.00019 -0.00213 0.00430 0.00216 0.41994 D25 -2.98760 0.00023 0.00182 0.00088 0.00270 -2.98490 D26 -1.58979 -0.00076 -0.00433 0.00390 -0.00045 -1.59024 D27 1.28802 -0.00072 -0.00038 0.00048 0.00008 1.28810 D28 -1.34695 0.00092 0.00417 0.02334 0.02751 -1.31944 D29 0.74757 0.00020 0.00892 0.01612 0.02504 0.77261 D30 2.77604 0.00089 0.01096 0.01775 0.02871 2.80476 D31 0.85928 0.00004 -0.00936 0.01548 0.00612 0.86539 D32 -1.22161 0.00015 -0.00924 0.01595 0.00672 -1.21489 D33 2.97771 0.00004 -0.00943 0.01551 0.00608 2.98380 D34 -2.55073 0.00003 -0.00541 0.01190 0.00649 -2.54424 D35 1.65156 0.00013 -0.00528 0.01238 0.00710 1.65866 D36 -0.43230 0.00003 -0.00548 0.01194 0.00646 -0.42584 D37 -1.57574 0.00042 0.00068 0.10732 0.10800 -1.46774 D38 1.69503 -0.00012 -0.00225 -0.01596 -0.01821 1.67682 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.212766 0.001800 NO RMS Displacement 0.037467 0.001200 NO Predicted change in Energy=-1.651426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.962949 2.453354 0.324098 2 6 0 -0.082259 2.172581 0.196193 3 1 0 -0.567091 2.199528 1.170967 4 1 0 -0.564910 2.903851 -0.450350 5 6 0 -0.191173 0.788205 -0.419301 6 1 0 0.299369 0.761952 -1.395602 7 6 0 0.427013 -0.301680 0.467507 8 1 0 -0.086529 -0.318851 1.431750 9 6 0 1.892043 -0.137253 0.690424 10 1 0 2.276206 -0.455493 1.649657 11 6 0 2.854013 0.117934 -0.412339 12 1 0 2.537295 0.933164 -1.067071 13 1 0 2.963622 -0.767671 -1.051364 14 1 0 3.841569 0.362741 -0.024195 15 8 0 -1.531925 0.471899 -0.786328 16 8 0 -2.351538 0.447999 0.377576 17 1 0 -2.196601 -0.452329 0.699454 18 8 0 0.282773 -1.608282 -0.125100 19 8 0 -1.063918 -2.067306 0.021515 20 1 0 -1.443519 -1.814873 -0.829468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089795 0.000000 3 H 1.767098 1.089023 0.000000 4 H 1.771178 1.088910 1.767694 0.000000 5 C 2.158092 1.518944 2.159189 2.148628 0.000000 6 H 2.501709 2.160862 3.066700 2.495638 1.092924 7 C 2.810339 2.540656 2.781931 3.478764 1.535067 8 H 3.164398 2.780979 2.577048 3.762572 2.159377 9 C 2.776446 3.078549 3.426194 4.072627 2.535301 10 H 3.455885 3.818598 3.919518 4.875158 3.451859 11 C 3.093970 3.635049 4.306256 4.410421 3.118087 12 H 2.593240 3.161338 4.031092 3.726611 2.808053 13 H 4.033558 4.413487 5.119468 5.127556 3.573931 14 H 3.574692 4.326721 4.923259 5.104498 4.074326 15 O 3.373960 2.441147 2.783273 2.638634 1.425614 16 O 3.874291 2.855995 2.623275 3.147809 2.327644 17 H 4.308903 3.407912 3.148011 3.904921 2.610034 18 O 4.142621 3.812008 4.111140 4.602575 2.460555 19 O 4.963478 4.355549 4.446791 5.018372 3.018268 20 H 5.033842 4.336449 4.570041 4.814773 2.917639 6 7 8 9 10 6 H 0.000000 7 C 2.149135 0.000000 8 H 3.051388 1.092604 0.000000 9 C 2.774290 1.490987 2.120682 0.000000 10 H 3.829316 2.200148 2.376694 1.081197 0.000000 11 C 2.812076 2.615441 3.498318 1.485460 2.216868 12 H 2.268383 2.886704 3.833550 2.156602 3.062213 13 H 3.091358 2.993076 3.958625 2.139984 2.804551 14 H 3.819334 3.513178 4.244325 2.135726 2.433443 15 O 1.951661 2.451115 2.763028 3.778283 4.614753 16 O 3.204689 2.879314 2.613352 4.295157 4.883698 17 H 3.477586 2.638152 2.237516 4.100777 4.572626 18 O 2.689324 1.441942 2.054945 2.327822 2.907311 19 O 3.445500 2.353555 2.449724 3.593084 4.050336 20 H 3.161992 2.733274 3.031932 4.031185 4.672294 11 12 13 14 15 11 C 0.000000 12 H 1.092514 0.000000 13 H 1.097571 1.753523 0.000000 14 H 1.088969 1.764682 1.761732 0.000000 15 O 4.416063 4.104892 4.670838 5.428370 0.000000 16 O 5.275478 5.120848 5.636546 6.206711 1.423730 17 H 5.202883 5.239273 5.458270 6.135757 1.871774 18 O 3.110241 3.525498 2.958301 4.069416 2.838575 19 O 4.507071 4.812128 4.365914 5.474580 2.705402 20 H 4.730594 4.843041 4.535280 5.772575 2.288887 16 17 18 19 20 16 O 0.000000 17 H 0.968608 0.000000 18 O 3.379434 2.857169 0.000000 19 O 2.848070 2.085839 1.430306 0.000000 20 H 2.720670 2.182031 1.875873 0.965397 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.006581 2.439140 0.342746 2 6 0 -0.044304 2.177504 0.220924 3 1 0 -0.520987 2.205016 1.199692 4 1 0 -0.519222 2.922160 -0.415995 5 6 0 -0.182001 0.800191 -0.404568 6 1 0 0.300392 0.773286 -1.384904 7 6 0 0.424080 -0.307282 0.468702 8 1 0 -0.082156 -0.323299 1.436820 9 6 0 1.893434 -0.169986 0.681286 10 1 0 2.279480 -0.502490 1.634908 11 6 0 2.851065 0.077364 -0.427025 12 1 0 2.543442 0.903164 -1.072787 13 1 0 2.940317 -0.804855 -1.073852 14 1 0 3.845711 0.301953 -0.044806 15 8 0 -1.530855 0.510051 -0.763435 16 8 0 -2.341668 0.490996 0.406705 17 1 0 -2.199866 -0.414425 0.720246 18 8 0 0.252590 -1.606408 -0.133012 19 8 0 -1.100676 -2.043252 0.020654 20 1 0 -1.482460 -1.777488 -0.825278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0679742 1.3670547 0.9362663 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1328996698 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1203098455 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000267 -0.000058 0.002337 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836967459 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062260 -0.000234616 -0.000133135 2 6 0.000129878 -0.000632372 0.000003089 3 1 0.000074324 -0.000055880 -0.000252661 4 1 0.000087163 -0.000364474 0.000080359 5 6 0.000443724 0.000851008 -0.000589640 6 1 0.000169976 0.000113605 0.000361897 7 6 0.000007032 -0.000176570 -0.000082925 8 1 0.000547768 0.000116389 0.000287136 9 6 -0.000543165 -0.000085577 -0.000409856 10 1 -0.000177475 0.000247133 -0.000174222 11 6 -0.000212414 -0.000148723 0.000086394 12 1 -0.000149405 0.000034651 0.000231685 13 1 -0.000237559 0.000244893 0.000148124 14 1 -0.000347909 -0.000143674 0.000036783 15 8 -0.000236502 -0.000157844 0.000559911 16 8 0.000287576 0.001549506 0.000367278 17 1 -0.001286911 -0.001187092 -0.000800730 18 8 0.000188580 -0.000078450 -0.000561672 19 8 0.000811510 -0.000130124 0.000782664 20 1 0.000381552 0.000238212 0.000059521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549506 RMS 0.000450658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265449 RMS 0.000817147 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= 8.26D-05 DEPred=-1.65D-04 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.60D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00382 0.00405 0.00580 0.00715 0.00808 Eigenvalues --- 0.00924 0.01617 0.02254 0.03864 0.04432 Eigenvalues --- 0.04659 0.05317 0.05634 0.05707 0.07021 Eigenvalues --- 0.07059 0.07264 0.07735 0.08893 0.14217 Eigenvalues --- 0.15605 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16163 0.17069 0.18012 0.19230 Eigenvalues --- 0.20370 0.21179 0.22805 0.27835 0.28745 Eigenvalues --- 0.30776 0.32570 0.33060 0.33399 0.33953 Eigenvalues --- 0.34003 0.34155 0.34188 0.34253 0.34317 Eigenvalues --- 0.34799 0.35110 0.35360 0.36873 0.38465 Eigenvalues --- 0.41840 0.50666 0.51182 0.52439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.31608532D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.38835 0.61165 Iteration 1 RMS(Cart)= 0.02449580 RMS(Int)= 0.00098754 Iteration 2 RMS(Cart)= 0.00100361 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00002 -0.00085 0.00043 -0.00042 2.05900 R2 2.05796 -0.00026 -0.00102 0.00039 -0.00063 2.05733 R3 2.05774 -0.00033 -0.00090 0.00014 -0.00076 2.05698 R4 2.87039 -0.00128 -0.00094 -0.00153 -0.00247 2.86792 R5 2.06533 -0.00025 -0.00094 0.00039 -0.00054 2.06479 R6 2.90086 0.00026 -0.00034 -0.00162 -0.00196 2.89889 R7 2.69402 0.00109 -0.00015 -0.00035 -0.00050 2.69352 R8 2.06472 -0.00001 -0.00111 0.00055 -0.00056 2.06416 R9 2.81756 -0.00163 -0.00017 -0.00248 -0.00266 2.81490 R10 2.72488 -0.00028 -0.00058 -0.00026 -0.00084 2.72404 R11 2.04317 -0.00029 -0.00088 0.00019 -0.00069 2.04248 R12 2.80711 -0.00099 -0.00109 -0.00074 -0.00184 2.80527 R13 2.06455 -0.00007 -0.00115 0.00065 -0.00050 2.06405 R14 2.07411 -0.00031 -0.00098 0.00019 -0.00079 2.07332 R15 2.05785 -0.00033 -0.00092 0.00019 -0.00073 2.05712 R16 2.69046 0.00021 -0.00081 0.00048 -0.00033 2.69013 R17 1.83040 0.00063 -0.00137 0.00075 -0.00062 1.82979 R18 2.70289 -0.00107 -0.00105 -0.00028 -0.00133 2.70156 R19 1.82434 -0.00014 -0.00160 0.00069 -0.00091 1.82343 A1 1.89184 0.00019 0.00021 0.00050 0.00070 1.89254 A2 1.89840 0.00024 -0.00004 0.00064 0.00059 1.89899 A3 1.92959 -0.00034 -0.00035 -0.00057 -0.00091 1.92867 A4 1.89390 0.00011 0.00024 0.00032 0.00056 1.89446 A5 1.93193 0.00003 -0.00047 0.00028 -0.00020 1.93173 A6 1.91738 -0.00022 0.00043 -0.00112 -0.00068 1.91670 A7 1.93016 0.00049 -0.00185 0.00093 -0.00091 1.92925 A8 1.96506 -0.00160 -0.00070 -0.00143 -0.00212 1.96293 A9 1.95409 -0.00075 0.00023 -0.00051 -0.00027 1.95382 A10 1.89468 -0.00016 -0.00263 0.00193 -0.00070 1.89398 A11 1.75871 -0.00041 -0.00080 0.00169 0.00088 1.75959 A12 1.94974 0.00260 0.00552 -0.00212 0.00340 1.95314 A13 1.90891 0.00070 0.00036 0.00211 0.00247 1.91138 A14 1.98643 -0.00174 -0.00045 -0.00300 -0.00345 1.98298 A15 1.94512 0.00153 0.00249 -0.00120 0.00128 1.94641 A16 1.90882 0.00013 -0.00161 0.00131 -0.00030 1.90852 A17 1.87700 -0.00024 -0.00063 0.00285 0.00222 1.87921 A18 1.83347 -0.00038 -0.00026 -0.00186 -0.00212 1.83136 A19 2.03679 0.00028 0.00004 0.00067 0.00071 2.03750 A20 2.14632 -0.00077 0.00055 -0.00188 -0.00133 2.14498 A21 2.07042 0.00050 -0.00065 0.00177 0.00112 2.07154 A22 1.96638 -0.00033 0.00016 -0.00115 -0.00098 1.96540 A23 1.93722 -0.00006 -0.00032 0.00001 -0.00031 1.93691 A24 1.94045 -0.00013 -0.00014 -0.00028 -0.00043 1.94003 A25 1.85680 0.00016 0.00038 0.00014 0.00052 1.85732 A26 1.88468 0.00021 0.00001 0.00066 0.00067 1.88535 A27 1.87376 0.00019 -0.00007 0.00074 0.00067 1.87443 A28 1.91205 0.00321 0.00504 -0.00494 0.00010 1.91215 A29 1.76724 -0.00003 0.00399 -0.00565 -0.00166 1.76558 A30 1.92076 -0.00053 0.00239 -0.00438 -0.00199 1.91877 A31 1.76802 -0.00075 0.00356 -0.00754 -0.00398 1.76404 D1 -1.04103 0.00014 -0.00092 0.00245 0.00153 -1.03950 D2 1.08192 -0.00082 -0.00612 0.00461 -0.00151 1.08041 D3 -2.98723 0.00078 0.00100 0.00014 0.00114 -2.98609 D4 -3.13761 0.00011 -0.00064 0.00202 0.00137 -3.13624 D5 -1.01467 -0.00086 -0.00584 0.00418 -0.00166 -1.01633 D6 1.19936 0.00074 0.00128 -0.00029 0.00099 1.20035 D7 1.05432 0.00009 -0.00092 0.00216 0.00124 1.05557 D8 -3.10592 -0.00088 -0.00611 0.00432 -0.00179 -3.10771 D9 -0.89188 0.00072 0.00100 -0.00014 0.00086 -0.89102 D10 1.04521 -0.00032 0.02241 -0.00243 0.01997 1.06519 D11 -1.09534 0.00020 0.02454 -0.00361 0.02093 -1.07441 D12 3.11830 0.00078 0.02340 0.00171 0.02511 -3.13977 D13 -3.09500 -0.00087 0.01774 -0.00083 0.01690 -3.07810 D14 1.04764 -0.00036 0.01987 -0.00201 0.01786 1.06550 D15 -1.02191 0.00023 0.01873 0.00331 0.02204 -0.99987 D16 -1.17114 -0.00014 0.01811 0.00117 0.01928 -1.15186 D17 2.97150 0.00038 0.02024 -0.00001 0.02024 2.99173 D18 0.90195 0.00096 0.01910 0.00531 0.02442 0.92636 D19 -1.09561 0.00034 0.00319 0.00257 0.00577 -1.08984 D20 3.13578 0.00031 0.00568 0.00077 0.00645 -3.14095 D21 1.12667 -0.00032 0.00694 -0.00150 0.00544 1.13211 D22 2.56054 -0.00022 -0.00238 0.00406 0.00168 2.56223 D23 -0.84430 -0.00012 -0.00270 0.00674 0.00403 -0.84026 D24 0.41994 -0.00002 -0.00132 0.00244 0.00112 0.42106 D25 -2.98490 0.00008 -0.00165 0.00512 0.00347 -2.98143 D26 -1.59024 0.00039 0.00028 -0.00050 -0.00022 -1.59046 D27 1.28810 0.00049 -0.00005 0.00218 0.00213 1.29024 D28 -1.31944 -0.00165 -0.01683 0.00541 -0.01142 -1.33086 D29 0.77261 -0.00004 -0.01531 0.00910 -0.00621 0.76640 D30 2.80476 -0.00018 -0.01756 0.01099 -0.00657 2.79819 D31 0.86539 0.00006 -0.00374 0.00324 -0.00050 0.86490 D32 -1.21489 0.00012 -0.00411 0.00383 -0.00028 -1.21517 D33 2.98380 0.00001 -0.00372 0.00309 -0.00064 2.98316 D34 -2.54424 0.00013 -0.00397 0.00580 0.00183 -2.54241 D35 1.65866 0.00019 -0.00434 0.00639 0.00205 1.66071 D36 -0.42584 0.00008 -0.00395 0.00564 0.00169 -0.42415 D37 -1.46774 -0.00327 -0.06606 -0.03201 -0.09807 -1.56580 D38 1.67682 -0.00024 0.01114 -0.00816 0.00298 1.67980 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.150253 0.001800 NO RMS Displacement 0.024806 0.001200 NO Predicted change in Energy=-2.100897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.986753 2.435143 0.306135 2 6 0 -0.062692 2.165778 0.190893 3 1 0 -0.536779 2.201244 1.170298 4 1 0 -0.544362 2.898877 -0.453629 5 6 0 -0.192510 0.781531 -0.417573 6 1 0 0.288704 0.747066 -1.397931 7 6 0 0.426068 -0.308204 0.467347 8 1 0 -0.087966 -0.331190 1.430872 9 6 0 1.888447 -0.135624 0.692101 10 1 0 2.274278 -0.454884 1.649914 11 6 0 2.847320 0.132580 -0.408959 12 1 0 2.523605 0.949185 -1.058088 13 1 0 2.962474 -0.748304 -1.052795 14 1 0 3.832771 0.382225 -0.019633 15 8 0 -1.539978 0.478893 -0.770214 16 8 0 -2.349828 0.476037 0.400533 17 1 0 -2.276112 -0.448956 0.677159 18 8 0 0.293684 -1.613200 -0.130461 19 8 0 -1.047311 -2.084985 0.020913 20 1 0 -1.429178 -1.833744 -0.828862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089575 0.000000 3 H 1.767099 1.088692 0.000000 4 H 1.771046 1.088508 1.767452 0.000000 5 C 2.156119 1.517638 2.157647 2.146685 0.000000 6 H 2.498142 2.158839 3.064614 2.493190 1.092638 7 C 2.804694 2.536908 2.778227 3.474953 1.534029 8 H 3.173744 2.788016 2.585063 3.767356 2.160052 9 C 2.751520 3.058530 3.401668 4.054559 2.530402 10 H 3.437399 3.802372 3.897061 4.859767 3.447936 11 C 3.045466 3.600262 4.269139 4.376974 3.108340 12 H 2.535958 3.119132 3.987393 3.684981 2.795648 13 H 3.985536 4.380670 5.087902 5.094981 3.563401 14 H 3.524261 4.289524 4.880341 5.067661 4.064565 15 O 3.371916 2.439607 2.781815 2.635868 1.425348 16 O 3.870373 2.851344 2.618402 3.139976 2.327369 17 H 4.370581 3.460133 3.208119 3.935178 2.655924 18 O 4.130380 3.809324 4.114806 4.600608 2.460397 19 O 4.964909 4.366618 4.466933 5.031603 3.023221 20 H 5.034713 4.347799 4.590659 4.829223 2.922014 6 7 8 9 10 6 H 0.000000 7 C 2.147494 0.000000 8 H 3.050679 1.092308 0.000000 9 C 2.776068 1.489581 2.119018 0.000000 10 H 3.830998 2.199059 2.375600 1.080832 0.000000 11 C 2.811081 2.612406 3.495134 1.484487 2.216404 12 H 2.269609 2.882298 3.828130 2.154854 3.060530 13 H 3.082904 2.989628 3.955726 2.138591 2.804343 14 H 3.820108 3.509910 4.240884 2.134274 2.432496 15 O 1.951929 2.452839 2.758506 3.777579 4.612755 16 O 3.204651 2.885324 2.613281 4.292100 4.879541 17 H 3.509238 2.713965 2.317312 4.176357 4.653207 18 O 2.679060 1.441497 2.055959 2.324459 2.904166 19 O 3.437815 2.350978 2.446247 3.587364 4.042750 20 H 3.152069 2.729353 3.027031 4.025367 4.664887 11 12 13 14 15 11 C 0.000000 12 H 1.092247 0.000000 13 H 1.097152 1.753313 0.000000 14 H 1.088582 1.764582 1.761516 0.000000 15 O 4.415747 4.100823 4.675248 5.425786 0.000000 16 O 5.271014 5.108991 5.641962 6.197570 1.423557 17 H 5.269478 5.291801 5.524955 6.204421 1.870210 18 O 3.105860 3.521201 2.953165 4.064374 2.854550 19 O 4.502281 4.808521 4.360956 5.468453 2.728016 20 H 4.725588 4.839600 4.529341 5.766583 2.316032 16 17 18 19 20 16 O 0.000000 17 H 0.968282 0.000000 18 O 3.411016 2.934547 0.000000 19 O 2.898189 2.148767 1.429603 0.000000 20 H 2.773824 2.214280 1.872073 0.964916 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.025310 2.420789 0.320319 2 6 0 -0.029102 2.169832 0.208924 3 1 0 -0.497416 2.206834 1.191047 4 1 0 -0.501731 2.915114 -0.428277 5 6 0 -0.185345 0.791971 -0.407771 6 1 0 0.290107 0.755857 -1.390878 7 6 0 0.419426 -0.313760 0.466789 8 1 0 -0.089893 -0.334426 1.432866 9 6 0 1.885652 -0.167217 0.684869 10 1 0 2.271046 -0.499170 1.638533 11 6 0 2.843149 0.092064 -0.419521 12 1 0 2.529831 0.918219 -1.061630 13 1 0 2.940119 -0.786394 -1.069637 14 1 0 3.834673 0.322584 -0.033839 15 8 0 -1.539530 0.514301 -0.755186 16 8 0 -2.343202 0.517368 0.419810 17 1 0 -2.283608 -0.410523 0.690059 18 8 0 0.262007 -1.612409 -0.138724 19 8 0 -1.085924 -2.062608 0.016732 20 1 0 -1.467935 -1.799436 -0.829359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0565788 1.3701179 0.9348371 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8216091275 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8089567966 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 -0.000014 -0.000230 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837170372 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006475 -0.000020517 -0.000030687 2 6 0.000005969 -0.000158490 0.000004206 3 1 0.000044575 0.000001540 -0.000025279 4 1 -0.000028018 -0.000043777 -0.000009673 5 6 0.000341707 0.000254504 0.000067305 6 1 0.000082353 0.000025393 0.000074223 7 6 0.000152267 -0.000261226 0.000029823 8 1 0.000009688 0.000061909 -0.000025965 9 6 -0.000040660 0.000021106 -0.000041488 10 1 -0.000027266 0.000139300 0.000012374 11 6 0.000033333 -0.000147545 0.000067527 12 1 -0.000013322 0.000123571 0.000026991 13 1 -0.000130301 0.000069741 -0.000062134 14 1 -0.000051498 -0.000072356 -0.000008728 15 8 -0.000216220 -0.000032346 -0.000179769 16 8 -0.000042232 -0.000033957 0.000033847 17 1 -0.000020385 -0.000133256 0.000046323 18 8 -0.000066672 0.000126007 0.000017606 19 8 0.000013169 0.000141328 0.000120450 20 1 -0.000052963 -0.000060930 -0.000116953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341707 RMS 0.000100774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331210 RMS 0.000097554 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -2.03D-04 DEPred=-2.10D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.0607D-01 3.5559D-01 Trust test= 9.66D-01 RLast= 1.19D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00395 0.00406 0.00617 0.00681 0.00808 Eigenvalues --- 0.00923 0.01599 0.02315 0.03813 0.04455 Eigenvalues --- 0.04728 0.05284 0.05639 0.05714 0.07063 Eigenvalues --- 0.07236 0.07285 0.07711 0.08946 0.15505 Eigenvalues --- 0.15903 0.15997 0.15999 0.16000 0.16001 Eigenvalues --- 0.16022 0.16691 0.17221 0.18096 0.19183 Eigenvalues --- 0.20395 0.21872 0.24585 0.27968 0.28485 Eigenvalues --- 0.30577 0.32959 0.33298 0.33880 0.33956 Eigenvalues --- 0.34121 0.34182 0.34236 0.34273 0.34351 Eigenvalues --- 0.34816 0.35258 0.35651 0.37209 0.38346 Eigenvalues --- 0.44216 0.47568 0.51355 0.52608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.95743535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02577 0.00940 -0.03517 Iteration 1 RMS(Cart)= 0.01106914 RMS(Int)= 0.00014868 Iteration 2 RMS(Cart)= 0.00014007 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00000 0.00004 0.00008 0.00011 2.05911 R2 2.05733 -0.00004 0.00004 -0.00004 0.00000 2.05733 R3 2.05698 -0.00001 0.00003 0.00001 0.00004 2.05702 R4 2.86792 -0.00023 -0.00001 -0.00099 -0.00100 2.86692 R5 2.06479 -0.00003 0.00004 -0.00002 0.00001 2.06480 R6 2.89889 -0.00016 -0.00003 -0.00011 -0.00014 2.89875 R7 2.69352 0.00033 0.00000 0.00070 0.00069 2.69421 R8 2.06416 -0.00003 0.00005 0.00012 0.00017 2.06433 R9 2.81490 -0.00021 -0.00006 -0.00105 -0.00110 2.81380 R10 2.72404 -0.00019 0.00001 -0.00044 -0.00042 2.72361 R11 2.04248 -0.00004 0.00003 -0.00008 -0.00005 2.04243 R12 2.80527 -0.00013 0.00002 -0.00048 -0.00046 2.80481 R13 2.06405 0.00008 0.00005 0.00041 0.00046 2.06451 R14 2.07332 -0.00003 0.00004 -0.00005 -0.00002 2.07330 R15 2.05712 -0.00007 0.00003 -0.00018 -0.00015 2.05698 R16 2.69013 0.00010 0.00004 -0.00030 -0.00026 2.68987 R17 1.82979 0.00014 0.00006 0.00033 0.00039 1.83018 R18 2.70156 0.00001 0.00003 -0.00077 -0.00074 2.70081 R19 1.82343 0.00011 0.00007 0.00030 0.00037 1.82380 A1 1.89254 0.00001 0.00001 0.00012 0.00012 1.89266 A2 1.89899 0.00004 0.00002 0.00027 0.00029 1.89928 A3 1.92867 -0.00004 0.00000 -0.00038 -0.00039 1.92829 A4 1.89446 0.00002 0.00000 0.00018 0.00018 1.89464 A5 1.93173 0.00003 0.00002 0.00038 0.00040 1.93213 A6 1.91670 -0.00006 -0.00004 -0.00055 -0.00059 1.91611 A7 1.92925 -0.00005 0.00008 -0.00053 -0.00044 1.92881 A8 1.96293 -0.00003 -0.00001 -0.00064 -0.00066 1.96228 A9 1.95382 0.00017 -0.00002 0.00043 0.00041 1.95423 A10 1.89398 0.00006 0.00013 0.00005 0.00019 1.89416 A11 1.75959 -0.00001 0.00007 0.00073 0.00080 1.76038 A12 1.95314 -0.00015 -0.00023 0.00007 -0.00016 1.95298 A13 1.91138 0.00003 0.00004 0.00042 0.00046 1.91184 A14 1.98298 -0.00011 -0.00006 -0.00212 -0.00218 1.98080 A15 1.94641 -0.00009 -0.00011 0.00055 0.00044 1.94685 A16 1.90852 0.00005 0.00008 0.00046 0.00054 1.90907 A17 1.87921 -0.00002 0.00009 0.00100 0.00109 1.88030 A18 1.83136 0.00015 -0.00004 -0.00018 -0.00022 1.83114 A19 2.03750 0.00010 0.00002 0.00057 0.00059 2.03809 A20 2.14498 -0.00026 -0.00007 -0.00165 -0.00172 2.14327 A21 2.07154 0.00016 0.00007 0.00127 0.00134 2.07287 A22 1.96540 -0.00007 -0.00003 -0.00086 -0.00090 1.96450 A23 1.93691 0.00000 0.00001 0.00008 0.00009 1.93701 A24 1.94003 0.00000 0.00000 0.00018 0.00018 1.94021 A25 1.85732 0.00000 -0.00001 -0.00022 -0.00023 1.85709 A26 1.88535 0.00002 0.00002 0.00005 0.00006 1.88541 A27 1.87443 0.00005 0.00002 0.00083 0.00085 1.87528 A28 1.91215 0.00013 -0.00029 -0.00032 -0.00061 1.91154 A29 1.76558 0.00004 -0.00027 -0.00050 -0.00078 1.76481 A30 1.91877 -0.00019 -0.00019 0.00036 0.00017 1.91894 A31 1.76404 0.00007 -0.00031 -0.00039 -0.00070 1.76334 D1 -1.03950 0.00004 0.00009 0.00576 0.00585 -1.03365 D2 1.08041 0.00006 0.00031 0.00501 0.00532 1.08573 D3 -2.98609 -0.00003 -0.00003 0.00494 0.00491 -2.98118 D4 -3.13624 0.00003 0.00007 0.00562 0.00569 -3.13055 D5 -1.01633 0.00005 0.00029 0.00487 0.00516 -1.01117 D6 1.20035 -0.00003 -0.00005 0.00480 0.00475 1.20510 D7 1.05557 0.00002 0.00008 0.00551 0.00559 1.06116 D8 -3.10771 0.00004 0.00031 0.00476 0.00506 -3.10265 D9 -0.89102 -0.00004 -0.00004 0.00468 0.00465 -0.88638 D10 1.06519 0.00001 -0.00077 -0.00822 -0.00899 1.05620 D11 -1.07441 0.00000 -0.00087 -0.00764 -0.00851 -1.08292 D12 -3.13977 -0.00005 -0.00070 -0.00636 -0.00705 3.13636 D13 -3.07810 -0.00003 -0.00058 -0.00927 -0.00986 -3.08795 D14 1.06550 -0.00004 -0.00068 -0.00870 -0.00938 1.05612 D15 -0.99987 -0.00010 -0.00051 -0.00741 -0.00792 -1.00779 D16 -1.15186 -0.00008 -0.00054 -0.00834 -0.00889 -1.16075 D17 2.99173 -0.00009 -0.00064 -0.00777 -0.00841 2.98332 D18 0.92636 -0.00014 -0.00047 -0.00648 -0.00695 0.91942 D19 -1.08984 -0.00012 -0.00004 -0.00418 -0.00421 -1.09406 D20 -3.14095 -0.00013 -0.00016 -0.00416 -0.00432 3.13791 D21 1.13211 -0.00014 -0.00026 -0.00464 -0.00489 1.12722 D22 2.56223 0.00004 0.00018 0.00403 0.00421 2.56643 D23 -0.84026 0.00005 0.00026 0.00508 0.00534 -0.83492 D24 0.42106 0.00005 0.00010 0.00462 0.00472 0.42578 D25 -2.98143 0.00005 0.00018 0.00567 0.00586 -2.97557 D26 -1.59046 -0.00003 -0.00002 0.00334 0.00332 -1.58714 D27 1.29024 -0.00002 0.00006 0.00440 0.00446 1.29469 D28 -1.33086 0.00001 0.00067 -0.00464 -0.00397 -1.33483 D29 0.76640 -0.00002 0.00072 -0.00315 -0.00243 0.76397 D30 2.79819 0.00010 0.00084 -0.00226 -0.00142 2.79677 D31 0.86490 0.00009 0.00020 0.01450 0.01470 0.87960 D32 -1.21517 0.00014 0.00023 0.01530 0.01553 -1.19964 D33 2.98316 0.00007 0.00020 0.01408 0.01427 2.99743 D34 -2.54241 0.00009 0.00028 0.01546 0.01574 -2.52667 D35 1.66071 0.00013 0.00030 0.01627 0.01657 1.67728 D36 -0.42415 0.00006 0.00027 0.01504 0.01531 -0.40884 D37 -1.56580 -0.00004 0.00127 -0.00119 0.00009 -1.56572 D38 1.67980 0.00015 -0.00056 0.03775 0.03718 1.71699 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.052142 0.001800 NO RMS Displacement 0.011097 0.001200 NO Predicted change in Energy=-1.186081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.986939 2.439237 0.309514 2 6 0 -0.062004 2.168031 0.193445 3 1 0 -0.536782 2.201588 1.172585 4 1 0 -0.544871 2.900495 -0.450938 5 6 0 -0.188315 0.784794 -0.416733 6 1 0 0.298829 0.751567 -1.394210 7 6 0 0.425775 -0.304909 0.471214 8 1 0 -0.087268 -0.322632 1.435478 9 6 0 1.888435 -0.135623 0.692751 10 1 0 2.276281 -0.456098 1.649315 11 6 0 2.843173 0.132525 -0.411581 12 1 0 2.524685 0.960546 -1.049140 13 1 0 2.942306 -0.742254 -1.066302 14 1 0 3.834158 0.365841 -0.026414 15 8 0 -1.534070 0.481515 -0.776770 16 8 0 -2.348209 0.471818 0.390795 17 1 0 -2.273488 -0.454669 0.662841 18 8 0 0.289228 -1.610972 -0.122775 19 8 0 -1.051733 -2.079994 0.033691 20 1 0 -1.425680 -1.861336 -0.828744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089636 0.000000 3 H 1.767228 1.088695 0.000000 4 H 1.771295 1.088528 1.767586 0.000000 5 C 2.155421 1.517108 2.157467 2.145808 0.000000 6 H 2.494875 2.158059 3.064187 2.493889 1.092646 7 C 2.805600 2.535847 2.775062 3.473778 1.533952 8 H 3.170116 2.783287 2.577375 3.762514 2.160390 9 C 2.754899 3.059468 3.402128 4.055492 2.528046 10 H 3.440993 3.804364 3.899217 4.861756 3.447115 11 C 3.047377 3.598527 4.267869 4.375163 3.100871 12 H 2.529254 3.113357 3.981058 3.680138 2.791271 13 H 3.979725 4.368363 5.077684 5.080225 3.543248 14 H 3.538146 4.298407 4.890060 5.077459 4.063024 15 O 3.371672 2.439801 2.784460 2.633656 1.425714 16 O 3.873056 2.853563 2.623846 3.139907 2.327057 17 H 4.373777 3.462593 3.214295 3.935193 2.655126 18 O 4.132538 3.808441 4.110458 4.599646 2.460519 19 O 4.965452 4.364723 4.460291 5.029617 3.025786 20 H 5.060760 4.374961 4.615497 4.857324 2.950056 6 7 8 9 10 6 H 0.000000 7 C 2.147571 0.000000 8 H 3.051247 1.092397 0.000000 9 C 2.769361 1.488997 2.118966 0.000000 10 H 3.825155 2.198898 2.376952 1.080807 0.000000 11 C 2.796866 2.610458 3.493748 1.484243 2.217011 12 H 2.262118 2.884142 3.826508 2.154202 3.057817 13 H 3.054012 2.981301 3.951367 2.138437 2.810703 14 H 3.810276 3.509219 4.241310 2.134128 2.431180 15 O 1.952864 2.452941 2.762957 3.775433 4.613435 16 O 3.204889 2.881798 2.614262 4.290608 4.881681 17 H 3.507603 2.710197 2.322490 4.174241 4.655484 18 O 2.682952 1.441273 2.056628 2.323618 2.902140 19 O 3.446833 2.350613 2.446123 3.586018 4.040168 20 H 3.181343 2.745950 3.047238 4.034401 4.671187 11 12 13 14 15 11 C 0.000000 12 H 1.092491 0.000000 13 H 1.097144 1.753348 0.000000 14 H 1.088504 1.764756 1.761999 0.000000 15 O 4.406292 4.095991 4.649664 5.421650 0.000000 16 O 5.263969 5.104641 5.620200 6.197335 1.423420 17 H 5.261122 5.287360 5.502468 6.200940 1.869669 18 O 3.105773 3.531023 2.946819 4.060001 2.851426 19 O 4.501533 4.817486 4.353376 5.464216 2.729621 20 H 4.729970 4.859730 4.515316 5.768011 2.345933 16 17 18 19 20 16 O 0.000000 17 H 0.968489 0.000000 18 O 3.399682 2.919202 0.000000 19 O 2.884461 2.128426 1.429209 0.000000 20 H 2.789613 2.218630 1.871359 0.965113 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.034609 2.418860 0.330767 2 6 0 -0.020317 2.170252 0.218380 3 1 0 -0.488550 2.203588 1.200675 4 1 0 -0.491904 2.918861 -0.415721 5 6 0 -0.178433 0.796101 -0.404776 6 1 0 0.302180 0.762827 -1.385480 7 6 0 0.418484 -0.314784 0.468514 8 1 0 -0.089139 -0.331785 1.435655 9 6 0 1.885573 -0.177558 0.682829 10 1 0 2.272407 -0.515498 1.633776 11 6 0 2.839082 0.082225 -0.424560 12 1 0 2.533828 0.922950 -1.051885 13 1 0 2.916481 -0.787740 -1.088559 14 1 0 3.836871 0.291417 -0.043119 15 8 0 -1.532192 0.523934 -0.759629 16 8 0 -2.339485 0.519035 0.412710 17 1 0 -2.282102 -0.411479 0.675048 18 8 0 0.251807 -1.611735 -0.137623 19 8 0 -1.097510 -2.054912 0.022311 20 1 0 -1.471975 -1.819995 -0.835613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0570166 1.3725556 0.9363192 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9960653694 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9834094260 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000756 -0.000004 0.002047 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837182527 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022473 0.000033949 0.000007231 2 6 0.000027813 0.000037894 0.000057201 3 1 0.000012867 0.000016646 -0.000026619 4 1 0.000020187 -0.000004237 0.000026551 5 6 -0.000314806 -0.000184719 -0.000096600 6 1 -0.000060500 -0.000028184 0.000061797 7 6 -0.000090833 0.000013693 -0.000101674 8 1 -0.000015122 -0.000030081 -0.000139206 9 6 0.000169986 -0.000083215 0.000116067 10 1 0.000009398 0.000153612 0.000004477 11 6 0.000173595 -0.000076871 0.000014843 12 1 0.000114547 0.000065394 0.000062490 13 1 -0.000101983 0.000091124 -0.000058212 14 1 -0.000047182 -0.000070153 -0.000048702 15 8 0.000194197 0.000052632 -0.000093630 16 8 -0.000176348 0.000083646 0.000098822 17 1 0.000053931 -0.000013604 -0.000019816 18 8 0.000379591 0.000032868 0.000131150 19 8 -0.000354925 -0.000138116 -0.000316901 20 1 0.000028061 0.000047723 0.000320731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379591 RMS 0.000127550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336589 RMS 0.000092653 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.22D-05 DEPred=-1.19D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 1.7838D-01 1.8820D-01 Trust test= 1.02D+00 RLast= 6.27D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00242 0.00430 0.00522 0.00798 0.00915 Eigenvalues --- 0.00935 0.01775 0.02462 0.03893 0.04453 Eigenvalues --- 0.04737 0.05358 0.05637 0.05718 0.07072 Eigenvalues --- 0.07208 0.07272 0.07707 0.08941 0.15525 Eigenvalues --- 0.15907 0.15988 0.15999 0.16000 0.16003 Eigenvalues --- 0.16066 0.16677 0.17231 0.18069 0.19982 Eigenvalues --- 0.20407 0.22390 0.24248 0.27825 0.29254 Eigenvalues --- 0.30608 0.33001 0.33340 0.33874 0.33979 Eigenvalues --- 0.34158 0.34184 0.34241 0.34317 0.34644 Eigenvalues --- 0.35142 0.35243 0.36040 0.38072 0.39511 Eigenvalues --- 0.43504 0.46226 0.51416 0.54685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.46804730D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85411 0.25362 -0.02758 -0.08015 Iteration 1 RMS(Cart)= 0.01134688 RMS(Int)= 0.00014032 Iteration 2 RMS(Cart)= 0.00014571 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00001 0.00005 0.00020 0.00025 2.05937 R2 2.05733 -0.00003 0.00007 0.00014 0.00020 2.05754 R3 2.05702 -0.00003 0.00003 0.00018 0.00021 2.05723 R4 2.86692 0.00010 0.00000 -0.00001 -0.00001 2.86691 R5 2.06480 -0.00008 0.00006 -0.00002 0.00004 2.06484 R6 2.89875 0.00009 -0.00015 0.00075 0.00061 2.89936 R7 2.69421 -0.00009 -0.00014 0.00077 0.00063 2.69484 R8 2.06433 -0.00012 0.00006 0.00020 0.00026 2.06459 R9 2.81380 0.00034 -0.00010 0.00044 0.00034 2.81413 R10 2.72361 -0.00001 0.00005 -0.00069 -0.00064 2.72297 R11 2.04243 -0.00004 0.00005 0.00005 0.00010 2.04253 R12 2.80481 0.00011 0.00001 0.00032 0.00033 2.80514 R13 2.06451 -0.00002 0.00003 0.00062 0.00065 2.06516 R14 2.07330 -0.00005 0.00005 0.00010 0.00014 2.07345 R15 2.05698 -0.00008 0.00006 -0.00015 -0.00009 2.05689 R16 2.68987 0.00013 0.00011 -0.00035 -0.00024 2.68963 R17 1.83018 0.00001 0.00006 0.00054 0.00060 1.83078 R18 2.70081 0.00034 0.00010 -0.00081 -0.00071 2.70010 R19 1.82380 -0.00029 0.00006 0.00027 0.00033 1.82412 A1 1.89266 -0.00003 0.00003 -0.00023 -0.00020 1.89247 A2 1.89928 -0.00003 0.00003 -0.00005 -0.00003 1.89925 A3 1.92829 0.00005 0.00000 0.00011 0.00012 1.92840 A4 1.89464 -0.00002 0.00000 -0.00014 -0.00014 1.89450 A5 1.93213 0.00001 -0.00002 0.00069 0.00067 1.93280 A6 1.91611 0.00001 -0.00004 -0.00039 -0.00043 1.91568 A7 1.92881 0.00005 0.00021 -0.00027 -0.00006 1.92874 A8 1.96228 -0.00007 -0.00004 -0.00022 -0.00026 1.96201 A9 1.95423 -0.00006 -0.00012 0.00049 0.00037 1.95460 A10 1.89416 -0.00003 0.00024 -0.00040 -0.00016 1.89401 A11 1.76038 -0.00004 0.00008 0.00039 0.00047 1.76086 A12 1.95298 0.00015 -0.00033 0.00003 -0.00031 1.95267 A13 1.91184 -0.00008 0.00015 -0.00080 -0.00065 1.91120 A14 1.98080 0.00019 0.00001 -0.00013 -0.00013 1.98067 A15 1.94685 0.00001 -0.00025 -0.00026 -0.00052 1.94633 A16 1.90907 -0.00003 0.00010 0.00039 0.00049 1.90955 A17 1.88030 -0.00001 0.00016 0.00009 0.00025 1.88056 A18 1.83114 -0.00009 -0.00016 0.00080 0.00064 1.83177 A19 2.03809 -0.00006 -0.00002 0.00018 0.00016 2.03825 A20 2.14327 0.00014 0.00003 -0.00110 -0.00107 2.14220 A21 2.07287 -0.00008 0.00001 0.00092 0.00093 2.07380 A22 1.96450 0.00005 0.00000 -0.00052 -0.00051 1.96399 A23 1.93701 0.00001 -0.00001 0.00034 0.00033 1.93734 A24 1.94021 0.00002 -0.00005 0.00047 0.00042 1.94063 A25 1.85709 -0.00003 0.00004 -0.00062 -0.00058 1.85650 A26 1.88541 -0.00006 0.00006 -0.00063 -0.00056 1.88485 A27 1.87528 0.00001 -0.00004 0.00095 0.00091 1.87619 A28 1.91154 0.00009 -0.00056 0.00083 0.00027 1.91181 A29 1.76481 -0.00009 -0.00059 0.00064 0.00005 1.76486 A30 1.91894 -0.00007 -0.00055 0.00016 -0.00040 1.91855 A31 1.76334 0.00009 -0.00079 0.00106 0.00027 1.76361 D1 -1.03365 0.00001 -0.00057 0.00713 0.00656 -1.02709 D2 1.08573 -0.00005 -0.00014 0.00627 0.00613 1.09186 D3 -2.98118 0.00005 -0.00072 0.00653 0.00581 -2.97538 D4 -3.13055 0.00000 -0.00060 0.00689 0.00629 -3.12426 D5 -1.01117 -0.00006 -0.00017 0.00603 0.00586 -1.00531 D6 1.20510 0.00004 -0.00075 0.00629 0.00554 1.21064 D7 1.06116 0.00000 -0.00056 0.00688 0.00632 1.06748 D8 -3.10265 -0.00005 -0.00013 0.00602 0.00589 -3.09676 D9 -0.88638 0.00005 -0.00072 0.00629 0.00557 -0.88081 D10 1.05620 0.00004 0.00053 -0.00116 -0.00063 1.05557 D11 -1.08292 0.00000 0.00028 -0.00097 -0.00069 -1.08361 D12 3.13636 -0.00001 0.00067 -0.00172 -0.00105 3.13530 D13 -3.08795 0.00004 0.00093 -0.00193 -0.00099 -3.08894 D14 1.05612 0.00000 0.00069 -0.00174 -0.00105 1.05507 D15 -1.00779 -0.00002 0.00108 -0.00249 -0.00142 -1.00921 D16 -1.16075 0.00005 0.00100 -0.00167 -0.00067 -1.16141 D17 2.98332 0.00001 0.00075 -0.00148 -0.00073 2.98260 D18 0.91942 -0.00001 0.00114 -0.00224 -0.00110 0.91832 D19 -1.09406 0.00006 0.00082 0.00098 0.00180 -1.09226 D20 3.13791 0.00004 0.00058 0.00087 0.00145 3.13936 D21 1.12722 0.00004 0.00039 0.00111 0.00150 1.12872 D22 2.56643 0.00000 -0.00012 0.00612 0.00600 2.57243 D23 -0.83492 -0.00001 0.00001 0.00626 0.00627 -0.82865 D24 0.42578 -0.00001 -0.00039 0.00696 0.00656 0.43235 D25 -2.97557 -0.00002 -0.00026 0.00710 0.00684 -2.96873 D26 -1.58714 0.00005 -0.00054 0.00626 0.00572 -1.58142 D27 1.29469 0.00005 -0.00041 0.00641 0.00599 1.30069 D28 -1.33483 0.00007 0.00155 0.00292 0.00447 -1.33035 D29 0.76397 -0.00003 0.00169 0.00184 0.00353 0.76750 D30 2.79677 -0.00011 0.00180 0.00271 0.00452 2.80129 D31 0.87960 0.00012 -0.00171 0.02861 0.02690 0.90649 D32 -1.19964 0.00012 -0.00176 0.02951 0.02776 -1.17188 D33 2.99743 0.00009 -0.00166 0.02778 0.02611 3.02355 D34 -2.52667 0.00012 -0.00158 0.02864 0.02706 -2.49961 D35 1.67728 0.00012 -0.00163 0.02955 0.02792 1.70520 D36 -0.40884 0.00008 -0.00153 0.02781 0.02628 -0.38256 D37 -1.56572 0.00005 -0.00192 -0.00009 -0.00202 -1.56773 D38 1.71699 -0.00026 -0.00656 -0.00609 -0.01265 1.70433 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.043635 0.001800 NO RMS Displacement 0.011350 0.001200 NO Predicted change in Energy=-1.074735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.986892 2.440071 0.299936 2 6 0 -0.061900 2.165556 0.189147 3 1 0 -0.532344 2.200349 1.170452 4 1 0 -0.549761 2.895240 -0.454814 5 6 0 -0.187122 0.780857 -0.417920 6 1 0 0.301386 0.745472 -1.394662 7 6 0 0.426725 -0.306498 0.473622 8 1 0 -0.087336 -0.321039 1.437551 9 6 0 1.889430 -0.136287 0.695352 10 1 0 2.278032 -0.459204 1.650847 11 6 0 2.842487 0.136575 -0.409511 12 1 0 2.535257 0.983637 -1.027882 13 1 0 2.920776 -0.725857 -1.083287 14 1 0 3.839926 0.344201 -0.026433 15 8 0 -1.532644 0.475541 -0.778428 16 8 0 -2.348417 0.470195 0.387868 17 1 0 -2.275251 -0.455896 0.662797 18 8 0 0.289842 -1.613704 -0.116943 19 8 0 -1.052589 -2.078703 0.035429 20 1 0 -1.426000 -1.851038 -0.825099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089769 0.000000 3 H 1.767298 1.088801 0.000000 4 H 1.771477 1.088639 1.767673 0.000000 5 C 2.155600 1.517102 2.158022 2.145573 0.000000 6 H 2.492638 2.158024 3.064569 2.495851 1.092666 7 C 2.808486 2.535889 2.773026 3.473709 1.534274 8 H 3.173619 2.782501 2.574252 3.760230 2.160301 9 C 2.758359 3.059806 3.398614 4.057424 2.528358 10 H 3.449318 3.808045 3.899002 4.866469 3.448844 11 C 3.041815 3.593135 4.259687 4.372601 3.097370 12 H 2.506339 3.102147 3.965253 3.674231 2.797234 13 H 3.959332 4.344618 5.056289 5.054894 3.517375 14 H 3.555136 4.311386 4.898425 5.095161 4.069526 15 O 3.371989 2.440377 2.788135 2.631678 1.426049 16 O 3.874587 2.853401 2.627544 3.134664 2.327445 17 H 4.377199 3.463420 3.217309 3.931474 2.656651 18 O 4.134339 3.807915 4.108574 4.598877 2.460082 19 O 4.964752 4.361058 4.457491 5.023275 3.021861 20 H 5.049887 4.361477 4.603757 4.840667 2.937258 6 7 8 9 10 6 H 0.000000 7 C 2.147752 0.000000 8 H 3.051226 1.092533 0.000000 9 C 2.769033 1.489175 2.119574 0.000000 10 H 3.825375 2.199207 2.378981 1.080859 0.000000 11 C 2.792574 2.610008 3.493553 1.484417 2.217800 12 H 2.276275 2.892208 3.828645 2.154265 3.053447 13 H 3.020425 2.969868 3.945533 2.138884 2.821295 14 H 3.815014 3.510470 4.243722 2.134543 2.428629 15 O 1.953529 2.453232 2.762973 3.775838 4.614800 16 O 3.205409 2.883057 2.615410 4.292052 4.884969 17 H 3.509342 2.712708 2.324953 4.177054 4.659253 18 O 2.682985 1.440935 2.056623 2.324063 2.900147 19 O 3.443019 2.349701 2.446844 3.586636 4.040469 20 H 3.170194 2.739502 3.041792 4.030412 4.667693 11 12 13 14 15 11 C 0.000000 12 H 1.092834 0.000000 13 H 1.097220 1.753301 0.000000 14 H 1.088458 1.764636 1.762611 0.000000 15 O 4.403723 4.107092 4.622688 5.426533 0.000000 16 O 5.262376 5.110600 5.599931 6.203475 1.423292 17 H 5.262330 5.298267 5.488204 6.205689 1.869805 18 O 3.108870 3.552165 2.940052 4.055204 2.850256 19 O 4.503004 4.835410 4.343886 5.459944 2.723413 20 H 4.726870 4.875249 4.497461 5.760808 2.329489 16 17 18 19 20 16 O 0.000000 17 H 0.968805 0.000000 18 O 3.399688 2.920311 0.000000 19 O 2.881018 2.126499 1.428832 0.000000 20 H 2.776736 2.209408 1.871343 0.965285 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.041118 2.417382 0.325797 2 6 0 -0.014471 2.168525 0.219037 3 1 0 -0.477310 2.201812 1.204004 4 1 0 -0.489685 2.917297 -0.412348 5 6 0 -0.175811 0.794822 -0.404267 6 1 0 0.305103 0.760470 -1.384808 7 6 0 0.418759 -0.317514 0.469342 8 1 0 -0.088943 -0.332321 1.436631 9 6 0 1.886482 -0.183858 0.682806 10 1 0 2.273990 -0.527632 1.631444 11 6 0 2.838070 0.080835 -0.425305 12 1 0 2.546324 0.942460 -1.030924 13 1 0 2.891810 -0.774633 -1.110270 14 1 0 3.842623 0.260587 -0.046751 15 8 0 -1.530454 0.525151 -0.759002 16 8 0 -2.338192 0.523945 0.412885 17 1 0 -2.284604 -0.406969 0.675772 18 8 0 0.247665 -1.613690 -0.136419 19 8 0 -1.104097 -2.049508 0.019671 20 1 0 -1.477977 -1.802497 -0.835300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0596070 1.3726478 0.9368822 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1026605455 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0899913380 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000576 -0.000171 0.001162 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837197793 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000134353 -0.000003214 0.000007443 2 6 -0.000036992 0.000141121 0.000040065 3 1 0.000021516 -0.000009733 -0.000103093 4 1 0.000076083 -0.000019300 0.000073153 5 6 -0.000203807 -0.000306737 0.000095514 6 1 -0.000100631 -0.000033470 0.000039444 7 6 -0.000182520 0.000318469 -0.000075042 8 1 0.000041975 -0.000068601 -0.000163950 9 6 0.000142088 -0.000203925 0.000030953 10 1 -0.000034745 0.000194533 -0.000039526 11 6 0.000173572 -0.000111487 -0.000045141 12 1 0.000113811 0.000017509 0.000090595 13 1 -0.000104376 0.000153406 0.000020977 14 1 -0.000112350 -0.000067825 -0.000054537 15 8 0.000363775 0.000266593 -0.000201472 16 8 -0.000183123 -0.000157993 0.000214691 17 1 0.000078420 0.000295314 -0.000033545 18 8 0.000512948 0.000010925 0.000091990 19 8 -0.000521786 -0.000316523 -0.000361530 20 1 0.000090495 -0.000099061 0.000373008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521786 RMS 0.000182323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640504 RMS 0.000166092 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.53D-05 DEPred=-1.07D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 3.0000D-01 2.1591D-01 Trust test= 1.42D+00 RLast= 7.20D-02 DXMaxT set to 2.16D-01 ITU= 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00068 0.00436 0.00516 0.00817 0.00921 Eigenvalues --- 0.01045 0.01780 0.02403 0.03911 0.04504 Eigenvalues --- 0.04769 0.05389 0.05636 0.05722 0.07070 Eigenvalues --- 0.07206 0.07265 0.07714 0.09025 0.15516 Eigenvalues --- 0.15859 0.15997 0.16000 0.16006 0.16025 Eigenvalues --- 0.16084 0.16395 0.17232 0.18164 0.20170 Eigenvalues --- 0.20590 0.22604 0.24098 0.28014 0.29635 Eigenvalues --- 0.30766 0.33021 0.33372 0.33889 0.34000 Eigenvalues --- 0.34153 0.34226 0.34243 0.34322 0.34966 Eigenvalues --- 0.35137 0.35426 0.36819 0.38048 0.39698 Eigenvalues --- 0.44067 0.50293 0.53542 0.74339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.28011545D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35659 -0.81450 -0.64731 0.00980 0.09541 Iteration 1 RMS(Cart)= 0.03709236 RMS(Int)= 0.00163099 Iteration 2 RMS(Cart)= 0.00169493 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05937 -0.00013 0.00032 -0.00009 0.00022 2.05959 R2 2.05754 -0.00010 0.00018 0.00012 0.00030 2.05784 R3 2.05723 -0.00009 0.00025 0.00008 0.00032 2.05755 R4 2.86691 0.00010 -0.00044 0.00044 0.00000 2.86690 R5 2.06484 -0.00008 -0.00003 0.00015 0.00012 2.06496 R6 2.89936 0.00009 0.00090 0.00036 0.00126 2.90062 R7 2.69484 -0.00033 0.00126 -0.00045 0.00081 2.69566 R8 2.06459 -0.00016 0.00032 0.00017 0.00049 2.06508 R9 2.81413 0.00017 0.00011 0.00021 0.00031 2.81445 R10 2.72297 0.00032 -0.00110 0.00020 -0.00090 2.72207 R11 2.04253 -0.00011 0.00004 -0.00009 -0.00005 2.04248 R12 2.80514 0.00004 0.00022 0.00052 0.00074 2.80588 R13 2.06516 -0.00007 0.00100 0.00094 0.00194 2.06710 R14 2.07345 -0.00014 0.00012 -0.00022 -0.00011 2.07334 R15 2.05689 -0.00014 -0.00027 -0.00041 -0.00068 2.05621 R16 2.68963 0.00021 -0.00056 0.00065 0.00009 2.68972 R17 1.83078 -0.00028 0.00087 0.00028 0.00115 1.83193 R18 2.70010 0.00054 -0.00139 0.00089 -0.00050 2.69960 R19 1.82412 -0.00039 0.00049 0.00005 0.00054 1.82466 A1 1.89247 -0.00001 -0.00024 -0.00034 -0.00058 1.89188 A2 1.89925 -0.00005 0.00005 -0.00024 -0.00019 1.89906 A3 1.92840 0.00005 -0.00001 0.00050 0.00050 1.92890 A4 1.89450 -0.00002 -0.00012 -0.00040 -0.00052 1.89398 A5 1.93280 -0.00004 0.00107 0.00049 0.00156 1.93436 A6 1.91568 0.00007 -0.00077 -0.00004 -0.00080 1.91488 A7 1.92874 0.00011 -0.00052 0.00133 0.00081 1.92955 A8 1.96201 -0.00004 -0.00060 -0.00018 -0.00078 1.96123 A9 1.95460 -0.00028 0.00079 -0.00154 -0.00075 1.95386 A10 1.89401 -0.00010 -0.00045 0.00033 -0.00012 1.89389 A11 1.76086 -0.00002 0.00086 0.00007 0.00092 1.76178 A12 1.95267 0.00034 0.00000 0.00014 0.00014 1.95281 A13 1.91120 -0.00006 -0.00083 0.00038 -0.00045 1.91075 A14 1.98067 -0.00003 -0.00106 -0.00090 -0.00196 1.97871 A15 1.94633 0.00044 -0.00021 0.00150 0.00129 1.94762 A16 1.90955 0.00006 0.00073 0.00071 0.00144 1.91099 A17 1.88056 -0.00007 0.00061 0.00004 0.00065 1.88121 A18 1.83177 -0.00036 0.00093 -0.00175 -0.00082 1.83095 A19 2.03825 -0.00006 0.00047 0.00015 0.00062 2.03887 A20 2.14220 0.00011 -0.00215 -0.00140 -0.00355 2.13866 A21 2.07380 -0.00005 0.00177 0.00184 0.00360 2.07740 A22 1.96399 0.00004 -0.00105 -0.00076 -0.00181 1.96218 A23 1.93734 0.00000 0.00048 0.00055 0.00103 1.93836 A24 1.94063 0.00000 0.00069 0.00039 0.00108 1.94171 A25 1.85650 -0.00002 -0.00091 -0.00083 -0.00175 1.85476 A26 1.88485 -0.00005 -0.00080 -0.00107 -0.00187 1.88298 A27 1.87619 0.00003 0.00162 0.00174 0.00335 1.87954 A28 1.91181 -0.00017 0.00081 -0.00171 -0.00090 1.91091 A29 1.76486 -0.00003 0.00044 -0.00108 -0.00064 1.76422 A30 1.91855 0.00064 0.00014 0.00021 0.00035 1.91889 A31 1.76361 0.00011 0.00096 -0.00083 0.00013 1.76374 D1 -1.02709 -0.00003 0.01176 0.00325 0.01501 -1.01209 D2 1.09186 -0.00011 0.01041 0.00449 0.01489 1.10675 D3 -2.97538 0.00009 0.01058 0.00326 0.01383 -2.96154 D4 -3.12426 -0.00003 0.01137 0.00303 0.01440 -3.10986 D5 -1.00531 -0.00010 0.01002 0.00427 0.01428 -0.99103 D6 1.21064 0.00010 0.01018 0.00304 0.01322 1.22386 D7 1.06748 -0.00002 0.01133 0.00324 0.01457 1.08205 D8 -3.09676 -0.00010 0.00997 0.00448 0.01446 -3.08230 D9 -0.88081 0.00010 0.01014 0.00326 0.01340 -0.86741 D10 1.05557 -0.00007 -0.00433 -0.00915 -0.01348 1.04209 D11 -1.08361 -0.00008 -0.00392 -0.00972 -0.01364 -1.09725 D12 3.13530 0.00009 -0.00425 -0.00791 -0.01216 3.12315 D13 -3.08894 -0.00003 -0.00570 -0.00735 -0.01305 -3.10199 D14 1.05507 -0.00004 -0.00529 -0.00792 -0.01321 1.04185 D15 -1.00921 0.00013 -0.00561 -0.00612 -0.01173 -1.02094 D16 -1.16141 0.00006 -0.00493 -0.00702 -0.01195 -1.17336 D17 2.98260 0.00005 -0.00452 -0.00759 -0.01211 2.97049 D18 0.91832 0.00022 -0.00484 -0.00579 -0.01063 0.90770 D19 -1.09226 0.00012 0.00005 0.00774 0.00778 -1.08448 D20 3.13936 0.00013 -0.00017 0.00682 0.00665 -3.13717 D21 1.12872 0.00011 -0.00011 0.00635 0.00624 1.13495 D22 2.57243 -0.00012 0.00987 0.00566 0.01553 2.58796 D23 -0.82865 -0.00012 0.01056 0.00854 0.01909 -0.80955 D24 0.43235 -0.00007 0.01114 0.00527 0.01641 0.44876 D25 -2.96873 -0.00006 0.01183 0.00814 0.01997 -2.94876 D26 -1.58142 0.00017 0.00962 0.00580 0.01543 -1.56600 D27 1.30069 0.00018 0.01031 0.00867 0.01899 1.31967 D28 -1.33035 -0.00016 0.00249 -0.00271 -0.00022 -1.33057 D29 0.76750 -0.00001 0.00174 -0.00132 0.00042 0.76792 D30 2.80129 -0.00015 0.00331 -0.00135 0.00196 2.80325 D31 0.90649 0.00010 0.04393 0.04676 0.09069 0.99718 D32 -1.17188 0.00010 0.04546 0.04795 0.09341 -1.07847 D33 3.02355 0.00007 0.04265 0.04513 0.08778 3.11132 D34 -2.49961 0.00011 0.04443 0.04944 0.09387 -2.40574 D35 1.70520 0.00011 0.04597 0.05063 0.09660 1.80180 D36 -0.38256 0.00007 0.04316 0.04781 0.09096 -0.29160 D37 -1.56773 0.00020 -0.00267 0.00105 -0.00163 -1.56936 D38 1.70433 -0.00003 0.00442 0.00381 0.00823 1.71257 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.153783 0.001800 NO RMS Displacement 0.037140 0.001200 NO Predicted change in Energy=-2.470767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.981282 2.447358 0.289666 2 6 0 -0.065273 2.162396 0.183024 3 1 0 -0.532612 2.196444 1.166015 4 1 0 -0.562171 2.885853 -0.461343 5 6 0 -0.179835 0.775469 -0.421046 6 1 0 0.318370 0.737910 -1.392867 7 6 0 0.429313 -0.306762 0.481038 8 1 0 -0.085672 -0.310043 1.444873 9 6 0 1.892795 -0.138362 0.700127 10 1 0 2.284252 -0.466718 1.652566 11 6 0 2.838875 0.144865 -0.408641 12 1 0 2.574898 1.051284 -0.961139 13 1 0 2.843116 -0.671583 -1.141555 14 1 0 3.855516 0.262822 -0.039202 15 8 0 -1.521636 0.464865 -0.792450 16 8 0 -2.348446 0.470708 0.366101 17 1 0 -2.277833 -0.453485 0.650087 18 8 0 0.289729 -1.618808 -0.096863 19 8 0 -1.053799 -2.079019 0.057874 20 1 0 -1.423482 -1.865725 -0.808244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089887 0.000000 3 H 1.767150 1.088961 0.000000 4 H 1.771592 1.088809 1.767611 0.000000 5 C 2.156042 1.517100 2.159255 2.145116 0.000000 6 H 2.488490 2.158651 3.065839 2.501349 1.092728 7 C 2.815399 2.535778 2.767767 3.473314 1.534940 8 H 3.174296 2.775902 2.561248 3.751594 2.160754 9 C 2.772234 3.065112 3.398671 4.064694 2.527432 10 H 3.470889 3.819956 3.906903 4.879597 3.451757 11 C 3.039698 3.585328 4.249169 4.368398 3.083898 12 H 2.460315 3.084507 3.936088 3.668329 2.820697 13 H 3.904179 4.271378 4.994597 4.971319 3.428021 14 H 3.625131 4.362379 4.944401 5.155041 4.085667 15 O 3.371329 2.440114 2.795017 2.625145 1.426480 16 O 3.872994 2.847491 2.629692 3.115825 2.327091 17 H 4.377971 3.457804 3.214670 3.915348 2.656925 18 O 4.142627 3.808131 4.102103 4.598972 2.461330 19 O 4.968237 4.356885 4.447381 5.016098 3.023455 20 H 5.058753 4.364986 4.603538 4.841455 2.944908 6 7 8 9 10 6 H 0.000000 7 C 2.148294 0.000000 8 H 3.051921 1.092794 0.000000 9 C 2.761755 1.489341 2.120955 0.000000 10 H 3.819749 2.199742 2.384161 1.080832 0.000000 11 C 2.770081 2.607965 3.492195 1.484807 2.220409 12 H 2.318731 2.920222 3.836761 2.154141 3.036488 13 H 2.902442 2.931270 3.924044 2.139913 2.856819 14 H 3.817004 3.511971 4.250131 2.135376 2.421400 15 O 1.954655 2.454258 2.769132 3.774918 4.618521 16 O 3.205819 2.886800 2.625541 4.297751 4.898536 17 H 3.511888 2.716385 2.336200 4.182815 4.670949 18 O 2.689715 1.440457 2.056876 2.323087 2.892393 19 O 3.452910 2.349379 2.447511 3.586231 4.035485 20 H 3.186651 2.743258 3.047362 4.031954 4.664772 11 12 13 14 15 11 C 0.000000 12 H 1.093862 0.000000 13 H 1.097163 1.752930 0.000000 14 H 1.088099 1.763979 1.764440 0.000000 15 O 4.389051 4.141731 4.523765 5.433412 0.000000 16 O 5.254969 5.132052 5.525412 6.220662 1.423338 17 H 5.259242 5.330045 5.429702 6.213388 1.869790 18 O 3.115428 3.619166 2.916916 4.032207 2.847205 19 O 4.507350 4.899452 4.313404 5.440130 2.722732 20 H 4.729676 4.951703 4.443076 5.743688 2.332709 16 17 18 19 20 16 O 0.000000 17 H 0.969416 0.000000 18 O 3.397113 2.916896 0.000000 19 O 2.876147 2.119277 1.428567 0.000000 20 H 2.773728 2.202514 1.871396 0.965568 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.047320 2.418211 0.335849 2 6 0 -0.007814 2.165101 0.233472 3 1 0 -0.464681 2.190086 1.221644 4 1 0 -0.490200 2.916484 -0.389612 5 6 0 -0.167137 0.795861 -0.400080 6 1 0 0.320589 0.766253 -1.377475 7 6 0 0.419777 -0.323002 0.471539 8 1 0 -0.085948 -0.333559 1.440212 9 6 0 1.889433 -0.200569 0.679531 10 1 0 2.280478 -0.561087 1.620439 11 6 0 2.832581 0.080956 -0.432164 12 1 0 2.589040 1.006603 -0.961691 13 1 0 2.806869 -0.718597 -1.183044 14 1 0 3.855595 0.162094 -0.070476 15 8 0 -1.520616 0.531338 -0.764730 16 8 0 -2.335928 0.534240 0.401953 17 1 0 -2.288707 -0.397720 0.664605 18 8 0 0.237802 -1.617299 -0.133935 19 8 0 -1.116639 -2.043119 0.024093 20 1 0 -1.488346 -1.800139 -0.833296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591844 1.3747126 0.9379858 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2074871095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1947811456 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002027 -0.000208 0.002238 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837226950 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000220485 -0.000037536 0.000024937 2 6 0.000093714 0.000349630 0.000010337 3 1 0.000012685 -0.000097718 -0.000259482 4 1 0.000191694 -0.000057445 0.000118751 5 6 -0.000488617 -0.000726788 0.000257313 6 1 -0.000138414 0.000021697 0.000029571 7 6 -0.000363440 0.000912884 0.000000623 8 1 0.000096077 -0.000191336 -0.000246794 9 6 0.000144353 -0.000445658 -0.000101832 10 1 -0.000060535 0.000298285 -0.000081221 11 6 0.000095664 -0.000161805 -0.000186879 12 1 0.000090951 -0.000063388 0.000154460 13 1 -0.000049019 0.000249861 0.000204549 14 1 -0.000143154 -0.000026822 -0.000057384 15 8 0.000679449 0.000402620 -0.000108836 16 8 -0.000187187 -0.000764459 0.000315807 17 1 0.000097704 0.000842790 -0.000070620 18 8 0.000695905 -0.000026041 0.000008658 19 8 -0.000820935 -0.000372976 -0.000598432 20 1 0.000273591 -0.000105794 0.000586474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912884 RMS 0.000340863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816457 RMS 0.000228250 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -2.92D-05 DEPred=-2.47D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.6312D-01 7.1288D-01 Trust test= 1.18D+00 RLast= 2.38D-01 DXMaxT set to 3.63D-01 ITU= 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00053 0.00452 0.00541 0.00828 0.00957 Eigenvalues --- 0.01034 0.01721 0.02361 0.03945 0.04526 Eigenvalues --- 0.04771 0.05416 0.05630 0.05725 0.07082 Eigenvalues --- 0.07205 0.07254 0.07723 0.08985 0.15535 Eigenvalues --- 0.15780 0.15998 0.16004 0.16008 0.16066 Eigenvalues --- 0.16130 0.16354 0.17302 0.18203 0.19966 Eigenvalues --- 0.20523 0.22157 0.23773 0.28162 0.29921 Eigenvalues --- 0.30966 0.33025 0.33424 0.33895 0.33991 Eigenvalues --- 0.34152 0.34234 0.34254 0.34329 0.34960 Eigenvalues --- 0.35049 0.35517 0.36709 0.38287 0.40376 Eigenvalues --- 0.44057 0.48849 0.53084 0.66954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.17344156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45092 -0.67804 -0.14254 0.33203 0.03763 Iteration 1 RMS(Cart)= 0.02346106 RMS(Int)= 0.00066178 Iteration 2 RMS(Cart)= 0.00068692 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 -0.00022 0.00002 -0.00016 -0.00014 2.05945 R2 2.05784 -0.00024 0.00011 -0.00038 -0.00027 2.05757 R3 2.05755 -0.00020 0.00011 -0.00019 -0.00007 2.05748 R4 2.86690 0.00011 0.00046 -0.00008 0.00039 2.86729 R5 2.06496 -0.00009 0.00006 0.00007 0.00013 2.06509 R6 2.90062 -0.00025 0.00056 -0.00080 -0.00024 2.90037 R7 2.69566 -0.00070 -0.00001 -0.00020 -0.00021 2.69544 R8 2.06508 -0.00026 0.00012 -0.00013 -0.00001 2.06507 R9 2.81445 0.00005 0.00057 -0.00056 0.00001 2.81446 R10 2.72207 0.00045 -0.00007 0.00040 0.00033 2.72240 R11 2.04248 -0.00018 0.00000 -0.00025 -0.00025 2.04223 R12 2.80588 -0.00009 0.00050 -0.00021 0.00029 2.80617 R13 2.06710 -0.00015 0.00058 0.00060 0.00118 2.06828 R14 2.07334 -0.00032 -0.00004 -0.00069 -0.00073 2.07261 R15 2.05621 -0.00016 -0.00020 -0.00030 -0.00050 2.05571 R16 2.68972 0.00025 0.00020 0.00102 0.00122 2.69094 R17 1.83193 -0.00082 0.00026 -0.00042 -0.00015 1.83178 R18 2.69960 0.00067 0.00026 0.00131 0.00157 2.70117 R19 1.82466 -0.00066 0.00006 -0.00019 -0.00013 1.82453 A1 1.89188 0.00005 -0.00029 0.00023 -0.00006 1.89183 A2 1.89906 -0.00008 -0.00021 -0.00014 -0.00035 1.89871 A3 1.92890 0.00006 0.00037 0.00028 0.00065 1.92955 A4 1.89398 0.00002 -0.00029 0.00013 -0.00016 1.89382 A5 1.93436 -0.00019 0.00041 -0.00060 -0.00019 1.93416 A6 1.91488 0.00013 -0.00002 0.00011 0.00009 1.91496 A7 1.92955 0.00001 0.00058 -0.00131 -0.00073 1.92883 A8 1.96123 0.00000 0.00003 -0.00045 -0.00042 1.96081 A9 1.95386 -0.00018 -0.00056 0.00088 0.00031 1.95417 A10 1.89389 -0.00006 -0.00006 -0.00005 -0.00011 1.89377 A11 1.76178 0.00002 -0.00002 0.00048 0.00046 1.76224 A12 1.95281 0.00022 0.00006 0.00048 0.00054 1.95335 A13 1.91075 -0.00001 -0.00032 0.00143 0.00111 1.91186 A14 1.97871 -0.00004 0.00008 -0.00175 -0.00166 1.97705 A15 1.94762 0.00042 0.00049 0.00061 0.00110 1.94872 A16 1.91099 0.00006 0.00035 0.00086 0.00121 1.91220 A17 1.88121 -0.00005 -0.00025 0.00032 0.00006 1.88127 A18 1.83095 -0.00040 -0.00036 -0.00149 -0.00184 1.82911 A19 2.03887 -0.00003 0.00000 0.00124 0.00123 2.04010 A20 2.13866 0.00010 -0.00067 -0.00128 -0.00197 2.13669 A21 2.07740 -0.00006 0.00088 0.00219 0.00305 2.08046 A22 1.96218 -0.00002 -0.00033 -0.00134 -0.00167 1.96051 A23 1.93836 -0.00001 0.00036 0.00042 0.00079 1.93915 A24 1.94171 0.00000 0.00034 0.00032 0.00066 1.94237 A25 1.85476 0.00004 -0.00059 -0.00008 -0.00067 1.85409 A26 1.88298 -0.00003 -0.00076 -0.00064 -0.00140 1.88158 A27 1.87954 0.00002 0.00096 0.00138 0.00235 1.88189 A28 1.91091 -0.00031 -0.00025 0.00004 -0.00020 1.91070 A29 1.76422 0.00009 0.00005 0.00024 0.00030 1.76452 A30 1.91889 0.00076 0.00026 0.00030 0.00056 1.91946 A31 1.76374 -0.00006 0.00041 -0.00120 -0.00079 1.76295 D1 -1.01209 -0.00006 0.00306 -0.00316 -0.00010 -1.01219 D2 1.10675 -0.00013 0.00341 -0.00447 -0.00106 1.10569 D3 -2.96154 0.00002 0.00306 -0.00348 -0.00042 -2.96196 D4 -3.10986 -0.00004 0.00291 -0.00325 -0.00034 -3.11020 D5 -0.99103 -0.00011 0.00326 -0.00456 -0.00129 -0.99232 D6 1.22386 0.00003 0.00291 -0.00356 -0.00065 1.22321 D7 1.08205 -0.00003 0.00302 -0.00310 -0.00007 1.08198 D8 -3.08230 -0.00011 0.00338 -0.00441 -0.00103 -3.08333 D9 -0.86741 0.00004 0.00303 -0.00341 -0.00039 -0.86779 D10 1.04209 0.00002 -0.00336 0.00319 -0.00017 1.04192 D11 -1.09725 -0.00002 -0.00364 0.00224 -0.00140 -1.09865 D12 3.12315 0.00022 -0.00358 0.00490 0.00133 3.12447 D13 -3.10199 0.00000 -0.00265 0.00120 -0.00145 -3.10344 D14 1.04185 -0.00005 -0.00292 0.00025 -0.00268 1.03917 D15 -1.02094 0.00019 -0.00287 0.00291 0.00005 -1.02089 D16 -1.17336 0.00009 -0.00268 0.00199 -0.00069 -1.17405 D17 2.97049 0.00004 -0.00295 0.00103 -0.00192 2.96857 D18 0.90770 0.00029 -0.00289 0.00370 0.00080 0.90850 D19 -1.08448 0.00010 0.00444 -0.00564 -0.00120 -1.08567 D20 -3.13717 0.00015 0.00402 -0.00476 -0.00074 -3.13792 D21 1.13495 0.00012 0.00408 -0.00515 -0.00107 1.13388 D22 2.58796 -0.00014 0.00402 -0.00166 0.00237 2.59033 D23 -0.80955 -0.00008 0.00506 0.00826 0.01331 -0.79624 D24 0.44876 -0.00015 0.00412 -0.00293 0.00119 0.44995 D25 -2.94876 -0.00008 0.00516 0.00698 0.01214 -2.93662 D26 -1.56600 0.00008 0.00444 -0.00292 0.00152 -1.56448 D27 1.31967 0.00015 0.00547 0.00699 0.01246 1.33213 D28 -1.33057 -0.00012 0.00078 0.00053 0.00131 -1.32926 D29 0.76792 0.00008 0.00052 0.00287 0.00339 0.77131 D30 2.80325 -0.00006 0.00063 0.00327 0.00390 2.80714 D31 0.99718 0.00004 0.02937 0.02835 0.05772 1.05490 D32 -1.07847 0.00002 0.03009 0.02906 0.05914 -1.01932 D33 3.11132 -0.00001 0.02840 0.02681 0.05520 -3.11666 D34 -2.40574 0.00012 0.03030 0.03833 0.06862 -2.33711 D35 1.80180 0.00009 0.03101 0.03903 0.07005 1.87185 D36 -0.29160 0.00007 0.02932 0.03679 0.06611 -0.22548 D37 -1.56936 0.00042 0.00338 0.00547 0.00886 -1.56051 D38 1.71257 -0.00005 -0.00727 -0.00226 -0.00953 1.70304 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.093054 0.001800 NO RMS Displacement 0.023473 0.001200 NO Predicted change in Energy=-1.310712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.983708 2.443373 0.284447 2 6 0 -0.062704 2.158995 0.175639 3 1 0 -0.533081 2.197737 1.156846 4 1 0 -0.556547 2.880564 -0.473111 5 6 0 -0.177683 0.769547 -0.423049 6 1 0 0.323467 0.727938 -1.393265 7 6 0 0.428538 -0.309128 0.485028 8 1 0 -0.087578 -0.308397 1.448258 9 6 0 1.892078 -0.140218 0.703372 10 1 0 2.284825 -0.465340 1.656242 11 6 0 2.834043 0.153021 -0.406501 12 1 0 2.598986 1.093951 -0.913745 13 1 0 2.793874 -0.628098 -1.175369 14 1 0 3.859331 0.215288 -0.048329 15 8 0 -1.518722 0.458901 -0.796727 16 8 0 -2.348486 0.469043 0.360478 17 1 0 -2.272804 -0.452172 0.652447 18 8 0 0.291147 -1.624203 -0.086912 19 8 0 -1.053714 -2.084338 0.064104 20 1 0 -1.421289 -1.866996 -0.801831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089812 0.000000 3 H 1.766937 1.088817 0.000000 4 H 1.771276 1.088770 1.767361 0.000000 5 C 2.156635 1.517304 2.159190 2.145330 0.000000 6 H 2.488645 2.158359 3.065461 2.500982 1.092796 7 C 2.815086 2.535482 2.767747 3.473119 1.534811 8 H 3.174012 2.776365 2.562050 3.752475 2.161451 9 C 2.770484 3.063667 3.398981 4.062635 2.525946 10 H 3.469198 3.819713 3.909216 4.878792 3.451425 11 C 3.024378 3.571269 4.238212 4.352015 3.074226 12 H 2.421926 3.066867 3.913507 3.652880 2.838293 13 H 3.852493 4.213449 4.949061 4.901959 3.368909 14 H 3.652986 4.382981 4.967478 5.175338 4.092077 15 O 3.371828 2.440451 2.794904 2.625826 1.426367 16 O 3.873923 2.848666 2.630262 3.117908 2.327359 17 H 4.373154 3.453995 3.209840 3.914020 2.653078 18 O 4.142792 3.808771 4.102867 4.600072 2.462281 19 O 4.969891 4.358947 4.449867 5.018569 3.024799 20 H 5.054037 4.360023 4.598629 4.836854 2.939624 6 7 8 9 10 6 H 0.000000 7 C 2.148146 0.000000 8 H 3.052410 1.092790 0.000000 9 C 2.758645 1.489346 2.121833 0.000000 10 H 3.817110 2.200442 2.386668 1.080701 0.000000 11 C 2.758119 2.606695 3.491262 1.484960 2.222368 12 H 2.354122 2.938714 3.842299 2.153593 3.022402 13 H 2.826521 2.907486 3.910038 2.140311 2.881604 14 H 3.817590 3.511384 4.253482 2.135772 2.418240 15 O 1.954969 2.454503 2.770718 3.773963 4.619334 16 O 3.206552 2.886680 2.626667 4.297808 4.900984 17 H 3.509733 2.710302 2.330064 4.176859 4.666879 18 O 2.690757 1.440630 2.057068 2.321581 2.890727 19 O 3.453904 2.350664 2.450157 3.586914 4.037561 20 H 3.182397 2.739492 3.044818 4.028125 4.662836 11 12 13 14 15 11 C 0.000000 12 H 1.094485 0.000000 13 H 1.096777 1.752679 0.000000 14 H 1.087833 1.763367 1.765423 0.000000 15 O 4.380913 4.168033 4.463566 5.435338 0.000000 16 O 5.248498 5.147002 5.477810 6.226435 1.423985 17 H 5.250478 5.345820 5.389164 6.208032 1.870508 18 O 3.118811 3.660347 2.905273 4.014618 2.849348 19 O 4.510199 4.939628 4.296610 5.425765 2.724946 20 H 4.727008 4.994231 4.409308 5.726134 2.327942 16 17 18 19 20 16 O 0.000000 17 H 0.969335 0.000000 18 O 3.398455 2.914473 0.000000 19 O 2.878199 2.120447 1.429398 0.000000 20 H 2.769067 2.200393 1.871495 0.965502 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.064138 2.408473 0.340521 2 6 0 0.007520 2.162795 0.236169 3 1 0 -0.450775 2.190432 1.223450 4 1 0 -0.468266 2.918250 -0.386997 5 6 0 -0.161240 0.795036 -0.398630 6 1 0 0.327828 0.763191 -1.375360 7 6 0 0.417414 -0.328125 0.472756 8 1 0 -0.088081 -0.336420 1.441567 9 6 0 1.888114 -0.214945 0.678631 10 1 0 2.279656 -0.579274 1.617712 11 6 0 2.827667 0.076654 -0.433717 12 1 0 2.619505 1.038604 -0.912483 13 1 0 2.752641 -0.681206 -1.222981 14 1 0 3.858243 0.094286 -0.085891 15 8 0 -1.516017 0.540381 -0.765036 16 8 0 -2.332569 0.546772 0.401554 17 1 0 -2.285301 -0.384162 0.667521 18 8 0 0.229082 -1.621559 -0.133028 19 8 0 -1.129029 -2.039869 0.021019 20 1 0 -1.498171 -1.786460 -0.834383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568239 1.3770368 0.9386441 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2529179455 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2401786623 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001260 -0.000211 0.002660 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837246356 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243427 -0.000041616 0.000045625 2 6 -0.000035680 0.000315662 -0.000005961 3 1 -0.000029276 -0.000080557 -0.000171174 4 1 0.000163209 -0.000061037 0.000091443 5 6 -0.000373748 -0.000610145 0.000228553 6 1 -0.000110526 -0.000022208 0.000033373 7 6 -0.000105144 0.000747929 -0.000022775 8 1 0.000111037 -0.000160205 -0.000222659 9 6 0.000112065 -0.000422540 -0.000091996 10 1 -0.000041489 0.000298127 -0.000092971 11 6 0.000001451 -0.000163301 -0.000190374 12 1 0.000095820 -0.000113449 0.000114777 13 1 0.000010686 0.000201124 0.000222662 14 1 -0.000095000 -0.000010673 -0.000043142 15 8 0.000454938 0.000281282 0.000234051 16 8 0.000081534 -0.000599420 0.000057270 17 1 -0.000016820 0.000668684 -0.000136098 18 8 0.000265400 -0.000077663 0.000038049 19 8 -0.000386838 0.000009524 -0.000556039 20 1 0.000141808 -0.000159517 0.000467383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747929 RMS 0.000256610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676359 RMS 0.000164243 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 10 11 12 13 DE= -1.94D-05 DEPred=-1.31D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 6.1069D-01 4.7075D-01 Trust test= 1.48D+00 RLast= 1.57D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00041 0.00441 0.00570 0.00925 0.00976 Eigenvalues --- 0.01085 0.01746 0.02383 0.03908 0.04539 Eigenvalues --- 0.04774 0.05418 0.05628 0.05726 0.07084 Eigenvalues --- 0.07126 0.07229 0.07731 0.08989 0.15580 Eigenvalues --- 0.15845 0.15999 0.16005 0.16015 0.16031 Eigenvalues --- 0.16101 0.16637 0.17302 0.18247 0.20195 Eigenvalues --- 0.20548 0.22179 0.24263 0.28287 0.29910 Eigenvalues --- 0.30970 0.33023 0.33401 0.33905 0.33996 Eigenvalues --- 0.34177 0.34242 0.34258 0.34328 0.34881 Eigenvalues --- 0.35040 0.35826 0.36698 0.38310 0.39913 Eigenvalues --- 0.43636 0.49011 0.52463 0.60884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.20157509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19712 0.12691 -0.81307 0.21647 0.27257 Iteration 1 RMS(Cart)= 0.01682700 RMS(Int)= 0.00031748 Iteration 2 RMS(Cart)= 0.00033008 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00024 -0.00011 -0.00025 -0.00036 2.05909 R2 2.05757 -0.00014 -0.00006 -0.00019 -0.00025 2.05732 R3 2.05748 -0.00017 -0.00002 -0.00019 -0.00021 2.05726 R4 2.86729 0.00009 0.00035 -0.00005 0.00031 2.86760 R5 2.06509 -0.00008 0.00004 0.00000 0.00004 2.06513 R6 2.90037 -0.00028 0.00010 -0.00065 -0.00055 2.89982 R7 2.69544 -0.00060 -0.00028 -0.00047 -0.00075 2.69469 R8 2.06507 -0.00025 -0.00001 -0.00026 -0.00027 2.06480 R9 2.81446 0.00005 0.00024 -0.00032 -0.00008 2.81438 R10 2.72240 0.00023 0.00020 0.00026 0.00046 2.72286 R11 2.04223 -0.00019 -0.00010 -0.00030 -0.00040 2.04183 R12 2.80617 -0.00009 0.00026 -0.00019 0.00007 2.80623 R13 2.06828 -0.00017 0.00042 0.00032 0.00074 2.06901 R14 2.07261 -0.00030 -0.00024 -0.00071 -0.00095 2.07166 R15 2.05571 -0.00010 -0.00024 -0.00014 -0.00038 2.05533 R16 2.69094 -0.00010 0.00046 -0.00006 0.00040 2.69134 R17 1.83178 -0.00068 -0.00006 -0.00050 -0.00056 1.83122 R18 2.70117 0.00027 0.00070 0.00038 0.00108 2.70225 R19 1.82453 -0.00051 -0.00011 -0.00026 -0.00037 1.82416 A1 1.89183 0.00003 -0.00014 0.00022 0.00009 1.89191 A2 1.89871 -0.00006 -0.00020 -0.00004 -0.00023 1.89848 A3 1.92955 0.00009 0.00034 0.00051 0.00085 1.93040 A4 1.89382 0.00003 -0.00018 0.00012 -0.00006 1.89376 A5 1.93416 -0.00017 0.00003 -0.00078 -0.00074 1.93342 A6 1.91496 0.00009 0.00013 -0.00004 0.00009 1.91505 A7 1.92883 0.00008 0.00027 -0.00032 -0.00005 1.92877 A8 1.96081 0.00012 -0.00003 0.00000 -0.00003 1.96079 A9 1.95417 -0.00030 -0.00047 -0.00056 -0.00103 1.95314 A10 1.89377 -0.00013 -0.00004 -0.00045 -0.00048 1.89329 A11 1.76224 0.00002 -0.00006 0.00050 0.00044 1.76268 A12 1.95335 0.00020 0.00034 0.00085 0.00120 1.95455 A13 1.91186 -0.00007 0.00026 0.00051 0.00077 1.91263 A14 1.97705 0.00018 -0.00031 -0.00054 -0.00084 1.97621 A15 1.94872 0.00013 0.00077 0.00005 0.00082 1.94954 A16 1.91220 0.00002 0.00032 0.00093 0.00125 1.91345 A17 1.88127 -0.00001 -0.00020 0.00036 0.00016 1.88142 A18 1.82911 -0.00025 -0.00088 -0.00131 -0.00219 1.82691 A19 2.04010 0.00000 0.00020 0.00114 0.00132 2.04142 A20 2.13669 0.00013 -0.00055 -0.00072 -0.00129 2.13540 A21 2.08046 -0.00012 0.00095 0.00120 0.00213 2.08258 A22 1.96051 0.00003 -0.00042 -0.00073 -0.00115 1.95936 A23 1.93915 -0.00001 0.00030 0.00031 0.00061 1.93976 A24 1.94237 0.00000 0.00023 0.00020 0.00043 1.94279 A25 1.85409 0.00003 -0.00035 0.00006 -0.00029 1.85380 A26 1.88158 -0.00004 -0.00062 -0.00059 -0.00121 1.88037 A27 1.88189 0.00000 0.00087 0.00078 0.00165 1.88354 A28 1.91070 -0.00009 -0.00030 -0.00001 -0.00031 1.91039 A29 1.76452 0.00006 0.00004 -0.00031 -0.00027 1.76424 A30 1.91946 0.00029 0.00037 0.00027 0.00064 1.92009 A31 1.76295 0.00012 -0.00006 -0.00041 -0.00046 1.76249 D1 -1.01219 -0.00008 0.00004 -0.00669 -0.00664 -1.01883 D2 1.10569 -0.00011 0.00017 -0.00749 -0.00732 1.09837 D3 -2.96196 0.00001 0.00022 -0.00679 -0.00657 -2.96853 D4 -3.11020 -0.00007 -0.00003 -0.00679 -0.00682 -3.11702 D5 -0.99232 -0.00010 0.00010 -0.00759 -0.00750 -0.99982 D6 1.22321 0.00002 0.00015 -0.00690 -0.00674 1.21647 D7 1.08198 -0.00005 0.00009 -0.00643 -0.00634 1.07564 D8 -3.08333 -0.00008 0.00022 -0.00724 -0.00702 -3.09034 D9 -0.86779 0.00004 0.00027 -0.00654 -0.00626 -0.87405 D10 1.04192 -0.00006 -0.00164 -0.00487 -0.00652 1.03540 D11 -1.09865 -0.00015 -0.00204 -0.00607 -0.00811 -1.10676 D12 3.12447 -0.00004 -0.00124 -0.00406 -0.00530 3.11917 D13 -3.10344 0.00003 -0.00134 -0.00560 -0.00694 -3.11038 D14 1.03917 -0.00006 -0.00174 -0.00679 -0.00853 1.03064 D15 -1.02089 0.00005 -0.00094 -0.00478 -0.00572 -1.02661 D16 -1.17405 0.00009 -0.00126 -0.00482 -0.00608 -1.18013 D17 2.96857 -0.00001 -0.00166 -0.00601 -0.00767 2.96090 D18 0.90850 0.00011 -0.00085 -0.00400 -0.00486 0.90364 D19 -1.08567 0.00006 0.00256 0.00163 0.00418 -1.08149 D20 -3.13792 0.00008 0.00248 0.00196 0.00444 -3.13347 D21 1.13388 0.00013 0.00241 0.00187 0.00428 1.13816 D22 2.59033 -0.00013 0.00142 -0.00950 -0.00808 2.58225 D23 -0.79624 -0.00009 0.00429 -0.00178 0.00250 -0.79374 D24 0.44995 -0.00017 0.00106 -0.01046 -0.00941 0.44054 D25 -2.93662 -0.00014 0.00392 -0.00275 0.00117 -2.93545 D26 -1.56448 -0.00004 0.00160 -0.01063 -0.00903 -1.57350 D27 1.33213 0.00000 0.00446 -0.00291 0.00155 1.33369 D28 -1.32926 0.00008 -0.00092 0.00439 0.00347 -1.32579 D29 0.77131 0.00006 -0.00026 0.00528 0.00502 0.77633 D30 2.80714 -0.00005 -0.00042 0.00586 0.00544 2.81259 D31 1.05490 0.00002 0.02360 0.02004 0.04364 1.09854 D32 -1.01932 -0.00003 0.02412 0.02024 0.04436 -0.97496 D33 -3.11666 -0.00001 0.02266 0.01892 0.04158 -3.07508 D34 -2.33711 0.00007 0.02642 0.02791 0.05434 -2.28278 D35 1.87185 0.00003 0.02694 0.02812 0.05506 1.92691 D36 -0.22548 0.00004 0.02548 0.02679 0.05227 -0.17321 D37 -1.56051 0.00013 0.00218 0.00177 0.00395 -1.55655 D38 1.70304 0.00004 -0.00316 -0.00086 -0.00402 1.69902 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.079987 0.001800 NO RMS Displacement 0.016829 0.001200 NO Predicted change in Energy=-9.450050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.976936 2.443709 0.295863 2 6 0 -0.067631 2.157898 0.175583 3 1 0 -0.549124 2.197043 1.151222 4 1 0 -0.554823 2.878264 -0.479314 5 6 0 -0.175337 0.767405 -0.422441 6 1 0 0.330765 0.726525 -1.390142 7 6 0 0.430469 -0.308201 0.489054 8 1 0 -0.084856 -0.304513 1.452538 9 6 0 1.894494 -0.139470 0.703988 10 1 0 2.288741 -0.453255 1.659796 11 6 0 2.832780 0.151404 -0.409664 12 1 0 2.622042 1.112847 -0.889213 13 1 0 2.757958 -0.606782 -1.197936 14 1 0 3.863409 0.172960 -0.062848 15 8 0 -1.513591 0.453698 -0.801988 16 8 0 -2.349553 0.468491 0.350959 17 1 0 -2.271413 -0.450091 0.649521 18 8 0 0.294277 -1.625698 -0.078201 19 8 0 -1.051824 -2.085183 0.069096 20 1 0 -1.416331 -1.867584 -0.797852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089622 0.000000 3 H 1.766732 1.088687 0.000000 4 H 1.770882 1.088656 1.767128 0.000000 5 C 2.157241 1.517467 2.158703 2.145454 0.000000 6 H 2.491760 2.158482 3.065152 2.498771 1.092820 7 C 2.812287 2.535353 2.770256 3.473053 1.534520 8 H 3.165126 2.773874 2.562053 3.752731 2.161653 9 C 2.771514 3.067090 3.410363 4.062766 2.524968 10 H 3.460281 3.817525 3.916147 4.874491 3.449261 11 C 3.032588 3.575041 4.249504 4.349307 3.070569 12 H 2.425278 3.075754 3.923665 3.657483 2.857015 13 H 3.835227 4.184968 4.931204 4.861736 3.330766 14 H 3.690081 4.410205 5.004131 5.197392 4.098066 15 O 3.371668 2.439415 2.790067 2.627142 1.425970 16 O 3.869115 2.844648 2.621041 3.117277 2.326954 17 H 4.364736 3.447155 3.197702 3.911381 2.650459 18 O 4.143190 3.809328 4.103188 4.600819 2.462921 19 O 4.967711 4.357030 4.445353 5.018324 3.024417 20 H 5.050860 4.355580 4.590439 4.833916 2.936693 6 7 8 9 10 6 H 0.000000 7 C 2.147550 0.000000 8 H 3.052312 1.092646 0.000000 9 C 2.753283 1.489306 2.122591 0.000000 10 H 3.811518 2.201102 2.387266 1.080492 0.000000 11 C 2.748123 2.605768 3.491169 1.484995 2.223569 12 H 2.376998 2.953301 3.849676 2.153117 3.010185 13 H 2.775953 2.890032 3.898457 2.140389 2.900063 14 H 3.814146 3.510155 4.255957 2.135949 2.416450 15 O 1.954996 2.454923 2.774717 3.772910 4.619596 16 O 3.206575 2.889783 2.634362 4.301881 4.906775 17 H 3.509413 2.710360 2.333894 4.177826 4.670724 18 O 2.693598 1.440876 2.057288 2.319782 2.893638 19 O 3.456389 2.351855 2.453513 3.587433 4.043871 20 H 3.183168 2.738334 3.046354 4.025352 4.665610 11 12 13 14 15 11 C 0.000000 12 H 1.094874 0.000000 13 H 1.096274 1.752400 0.000000 14 H 1.087631 1.762742 1.765911 0.000000 15 O 4.374499 4.188740 4.418996 5.434820 0.000000 16 O 5.247445 5.164299 5.444443 6.233737 1.424198 17 H 5.247519 5.362497 5.360244 6.207391 1.870296 18 O 3.116402 3.684543 2.891664 3.996763 2.848884 19 O 4.507958 4.964176 4.278490 5.410743 2.723588 20 H 4.720376 5.019938 4.378856 5.707864 2.323323 16 17 18 19 20 16 O 0.000000 17 H 0.969040 0.000000 18 O 3.399948 2.914514 0.000000 19 O 2.878333 2.120806 1.429969 0.000000 20 H 2.765487 2.198941 1.871520 0.965304 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.053715 2.410368 0.356499 2 6 0 -0.000989 2.162374 0.240849 3 1 0 -0.469759 2.188187 1.223106 4 1 0 -0.471686 2.917320 -0.386585 5 6 0 -0.161170 0.794478 -0.396261 6 1 0 0.332228 0.765896 -1.370938 7 6 0 0.419325 -0.326835 0.475768 8 1 0 -0.084561 -0.334984 1.445258 9 6 0 1.890464 -0.212258 0.677399 10 1 0 2.285076 -0.566924 1.618651 11 6 0 2.825022 0.080868 -0.438794 12 1 0 2.640538 1.062463 -0.887333 13 1 0 2.716318 -0.650757 -1.247944 14 1 0 3.859697 0.058594 -0.104289 15 8 0 -1.513261 0.535860 -0.768225 16 8 0 -2.335060 0.543611 0.394928 17 1 0 -2.283752 -0.385482 0.665470 18 8 0 0.233426 -1.621792 -0.128096 19 8 0 -1.125282 -2.041426 0.022344 20 1 0 -1.492318 -1.786457 -0.833277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0569162 1.3774340 0.9390965 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2975702779 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2848221174 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 0.000071 -0.000912 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837259042 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000092973 -0.000066774 0.000028356 2 6 -0.000002447 0.000221284 -0.000031784 3 1 -0.000034941 -0.000062851 -0.000105649 4 1 0.000109838 -0.000029961 0.000051012 5 6 -0.000221992 -0.000286608 0.000084549 6 1 -0.000111401 -0.000011548 0.000020123 7 6 0.000005655 0.000372062 -0.000006095 8 1 0.000075277 -0.000163538 -0.000114786 9 6 0.000034234 -0.000283979 -0.000034206 10 1 -0.000003064 0.000275118 -0.000041297 11 6 -0.000093623 -0.000095038 -0.000150519 12 1 0.000071490 -0.000068075 0.000085336 13 1 0.000047318 0.000104183 0.000157370 14 1 -0.000035806 0.000002429 -0.000011933 15 8 0.000221420 0.000242409 0.000282017 16 8 0.000166059 -0.000444151 -0.000110373 17 1 -0.000067725 0.000350706 -0.000047191 18 8 -0.000071565 -0.000069612 0.000020808 19 8 -0.000032842 0.000158452 -0.000357035 20 1 0.000037089 -0.000144509 0.000281298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444151 RMS 0.000158543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365820 RMS 0.000092503 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.27D-05 DEPred=-9.45D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.9170D-01 3.7441D-01 Trust test= 1.34D+00 RLast= 1.25D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00374 0.00609 0.00791 0.00955 Eigenvalues --- 0.01128 0.01801 0.02409 0.03897 0.04548 Eigenvalues --- 0.04812 0.05393 0.05629 0.05721 0.07086 Eigenvalues --- 0.07135 0.07255 0.07733 0.08999 0.15568 Eigenvalues --- 0.15871 0.15983 0.16004 0.16019 0.16037 Eigenvalues --- 0.16110 0.17080 0.17582 0.18263 0.20434 Eigenvalues --- 0.21067 0.22234 0.24409 0.28147 0.29921 Eigenvalues --- 0.31002 0.33024 0.33296 0.33901 0.33994 Eigenvalues --- 0.34193 0.34237 0.34261 0.34338 0.35005 Eigenvalues --- 0.35295 0.35886 0.36603 0.38359 0.39049 Eigenvalues --- 0.43298 0.50655 0.52251 0.56730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.09008170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68572 -0.49461 -0.44397 0.02730 0.22556 Iteration 1 RMS(Cart)= 0.01192794 RMS(Int)= 0.00011800 Iteration 2 RMS(Cart)= 0.00012246 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00010 -0.00039 0.00003 -0.00036 2.05873 R2 2.05732 -0.00008 -0.00034 0.00004 -0.00030 2.05702 R3 2.05726 -0.00010 -0.00029 -0.00004 -0.00033 2.05693 R4 2.86760 0.00003 0.00029 0.00011 0.00040 2.86799 R5 2.06513 -0.00007 0.00002 -0.00010 -0.00008 2.06505 R6 2.89982 -0.00015 -0.00088 0.00014 -0.00074 2.89909 R7 2.69469 -0.00037 -0.00090 -0.00054 -0.00145 2.69325 R8 2.06480 -0.00014 -0.00037 -0.00007 -0.00044 2.06436 R9 2.81438 0.00001 -0.00021 0.00019 -0.00001 2.81437 R10 2.72286 0.00008 0.00075 -0.00013 0.00063 2.72349 R11 2.04183 -0.00012 -0.00033 -0.00018 -0.00051 2.04132 R12 2.80623 -0.00008 -0.00016 0.00007 -0.00009 2.80614 R13 2.06901 -0.00011 0.00009 0.00027 0.00036 2.06938 R14 2.07166 -0.00019 -0.00080 -0.00039 -0.00119 2.07047 R15 2.05533 -0.00004 -0.00017 -0.00004 -0.00020 2.05512 R16 2.69134 -0.00019 0.00054 -0.00078 -0.00024 2.69111 R17 1.83122 -0.00035 -0.00084 -0.00004 -0.00088 1.83035 R18 2.70225 -0.00002 0.00133 -0.00063 0.00070 2.70295 R19 1.82416 -0.00030 -0.00049 -0.00021 -0.00070 1.82346 A1 1.89191 0.00006 0.00024 0.00014 0.00038 1.89229 A2 1.89848 -0.00001 -0.00017 0.00014 -0.00004 1.89844 A3 1.93040 -0.00002 0.00055 -0.00023 0.00032 1.93072 A4 1.89376 0.00002 0.00009 0.00009 0.00019 1.89395 A5 1.93342 -0.00012 -0.00109 -0.00037 -0.00146 1.93196 A6 1.91505 0.00008 0.00038 0.00024 0.00062 1.91568 A7 1.92877 0.00003 -0.00037 0.00005 -0.00031 1.92846 A8 1.96079 -0.00001 0.00016 -0.00041 -0.00025 1.96054 A9 1.95314 -0.00005 -0.00054 -0.00002 -0.00056 1.95258 A10 1.89329 -0.00001 -0.00029 0.00020 -0.00009 1.89321 A11 1.76268 -0.00002 0.00005 -0.00012 -0.00007 1.76261 A12 1.95455 0.00007 0.00096 0.00033 0.00129 1.95583 A13 1.91263 0.00002 0.00100 -0.00006 0.00094 1.91357 A14 1.97621 0.00001 -0.00037 -0.00032 -0.00069 1.97551 A15 1.94954 0.00002 0.00056 0.00018 0.00074 1.95028 A16 1.91345 -0.00001 0.00061 0.00005 0.00067 1.91411 A17 1.88142 -0.00005 -0.00010 -0.00052 -0.00062 1.88081 A18 1.82691 0.00001 -0.00179 0.00067 -0.00112 1.82579 A19 2.04142 0.00004 0.00095 0.00122 0.00211 2.04353 A20 2.13540 0.00008 -0.00012 -0.00010 -0.00028 2.13512 A21 2.08258 -0.00011 0.00092 0.00067 0.00153 2.08412 A22 1.95936 0.00002 -0.00054 -0.00017 -0.00071 1.95865 A23 1.93976 0.00001 0.00023 0.00052 0.00076 1.94051 A24 1.94279 -0.00002 0.00005 -0.00011 -0.00006 1.94274 A25 1.85380 0.00003 0.00025 0.00021 0.00046 1.85427 A26 1.88037 -0.00003 -0.00050 -0.00084 -0.00134 1.87903 A27 1.88354 -0.00002 0.00052 0.00038 0.00091 1.88444 A28 1.91039 0.00009 -0.00008 0.00013 0.00005 1.91044 A29 1.76424 0.00014 0.00002 0.00016 0.00018 1.76442 A30 1.92009 0.00006 0.00054 -0.00035 0.00019 1.92028 A31 1.76249 0.00018 -0.00056 0.00092 0.00035 1.76284 D1 -1.01883 -0.00006 -0.00985 -0.00642 -0.01627 -1.03510 D2 1.09837 -0.00007 -0.01037 -0.00640 -0.01677 1.08160 D3 -2.96853 -0.00002 -0.00939 -0.00630 -0.01569 -2.98421 D4 -3.11702 -0.00004 -0.00980 -0.00620 -0.01600 -3.13302 D5 -0.99982 -0.00005 -0.01032 -0.00618 -0.01650 -1.01632 D6 1.21647 0.00000 -0.00934 -0.00608 -0.01542 1.20105 D7 1.07564 -0.00005 -0.00947 -0.00624 -0.01571 1.05993 D8 -3.09034 -0.00005 -0.00999 -0.00622 -0.01621 -3.10655 D9 -0.87405 0.00000 -0.00901 -0.00612 -0.01513 -0.88919 D10 1.03540 0.00000 -0.00095 0.00136 0.00041 1.03581 D11 -1.10676 0.00000 -0.00222 0.00156 -0.00067 -1.10742 D12 3.11917 -0.00004 -0.00007 0.00079 0.00072 3.11990 D13 -3.11038 0.00002 -0.00151 0.00130 -0.00021 -3.11060 D14 1.03064 0.00001 -0.00278 0.00150 -0.00129 1.02936 D15 -1.02661 -0.00002 -0.00063 0.00073 0.00010 -1.02651 D16 -1.18013 0.00002 -0.00113 0.00144 0.00031 -1.17981 D17 2.96090 0.00002 -0.00240 0.00164 -0.00076 2.96014 D18 0.90364 -0.00001 -0.00024 0.00087 0.00063 0.90427 D19 -1.08149 -0.00003 0.00027 -0.00338 -0.00312 -1.08461 D20 -3.13347 -0.00003 0.00090 -0.00337 -0.00248 -3.13595 D21 1.13816 -0.00003 0.00081 -0.00368 -0.00286 1.13530 D22 2.58225 -0.00012 -0.01037 -0.01332 -0.02369 2.55857 D23 -0.79374 -0.00007 -0.00198 -0.00455 -0.00653 -0.80027 D24 0.44054 -0.00014 -0.01185 -0.01306 -0.02491 0.41563 D25 -2.93545 -0.00009 -0.00347 -0.00429 -0.00775 -2.94320 D26 -1.57350 -0.00008 -0.01109 -0.01283 -0.02393 -1.59743 D27 1.33369 -0.00003 -0.00271 -0.00406 -0.00676 1.32692 D28 -1.32579 0.00002 0.00168 0.00103 0.00271 -1.32308 D29 0.77633 0.00002 0.00319 0.00073 0.00392 0.78025 D30 2.81259 -0.00001 0.00296 0.00089 0.00385 2.81644 D31 1.09854 0.00000 0.01196 0.01670 0.02866 1.12719 D32 -0.97496 -0.00006 0.01184 0.01618 0.02802 -0.94694 D33 -3.07508 -0.00003 0.01097 0.01542 0.02640 -3.04869 D34 -2.28278 0.00007 0.02053 0.02573 0.04627 -2.23651 D35 1.92691 0.00001 0.02042 0.02522 0.04564 1.97254 D36 -0.17321 0.00004 0.01955 0.02445 0.04401 -0.12920 D37 -1.55655 0.00002 0.00527 -0.00239 0.00288 -1.55367 D38 1.69902 0.00008 -0.00381 0.00589 0.00208 1.70110 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.052597 0.001800 NO RMS Displacement 0.011932 0.001200 NO Predicted change in Energy=-8.487018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.974200 2.438627 0.312677 2 6 0 -0.069766 2.158309 0.176952 3 1 0 -0.565690 2.199729 1.145063 4 1 0 -0.543263 2.880930 -0.485173 5 6 0 -0.176376 0.767538 -0.421155 6 1 0 0.329912 0.727367 -1.388741 7 6 0 0.430734 -0.306970 0.490111 8 1 0 -0.083829 -0.304691 1.453744 9 6 0 1.894801 -0.136319 0.703183 10 1 0 2.288944 -0.427371 1.665897 11 6 0 2.832144 0.147006 -0.413141 12 1 0 2.638288 1.118259 -0.880324 13 1 0 2.737493 -0.600157 -1.208897 14 1 0 3.864851 0.145127 -0.072228 15 8 0 -1.513749 0.453988 -0.801062 16 8 0 -2.349386 0.464627 0.352013 17 1 0 -2.268384 -0.453613 0.649360 18 8 0 0.297073 -1.625335 -0.076572 19 8 0 -1.049351 -2.086094 0.067343 20 1 0 -1.411257 -1.871490 -0.801030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089433 0.000000 3 H 1.766691 1.088529 0.000000 4 H 1.770561 1.088480 1.766976 0.000000 5 C 2.157516 1.517676 2.157725 2.145956 0.000000 6 H 2.497667 2.158409 3.064329 2.493331 1.092778 7 C 2.804486 2.534989 2.775854 3.473119 1.534131 8 H 3.153927 2.774304 2.568968 3.757480 2.161825 9 C 2.762308 3.066229 3.421461 4.057109 2.524057 10 H 3.431283 3.803447 3.914315 4.857299 3.444038 11 C 3.038140 3.579753 4.264616 4.344295 3.071859 12 H 2.436352 3.087570 3.941731 3.658608 2.873356 13 H 3.828655 4.172579 4.928642 4.837882 3.313874 14 H 3.710008 4.426760 5.033178 5.204480 4.103738 15 O 3.371809 2.438505 2.780976 2.632807 1.425205 16 O 3.865804 2.845324 2.611719 3.130732 2.326267 17 H 4.358068 3.446625 3.191412 3.922038 2.648341 18 O 4.138333 3.809830 4.107051 4.602124 2.463480 19 O 4.962665 4.357356 4.445637 5.023218 3.023893 20 H 5.050530 4.358362 4.590978 4.841350 2.938316 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 H 3.052219 1.092414 0.000000 9 C 2.751540 1.489299 2.122891 0.000000 10 H 3.808154 2.202251 2.385395 1.080222 0.000000 11 C 2.747686 2.605518 3.491731 1.484945 2.224269 12 H 2.395805 2.963555 3.857794 2.152726 2.999042 13 H 2.755197 2.879883 3.890606 2.140403 2.914702 14 H 3.816805 3.509099 4.257112 2.135784 2.415019 15 O 1.954274 2.455036 2.775683 3.772191 4.617700 16 O 3.205915 2.888512 2.634086 4.300881 4.902658 17 H 3.507094 2.707786 2.332700 4.175605 4.669398 18 O 2.694081 1.441208 2.056952 2.319034 2.904972 19 O 3.455156 2.352587 2.455144 3.588028 4.055977 20 H 3.182944 2.740018 3.049742 4.025356 4.675756 11 12 13 14 15 11 C 0.000000 12 H 1.095067 0.000000 13 H 1.095645 1.752357 0.000000 14 H 1.087525 1.761948 1.765899 0.000000 15 O 4.373958 4.205585 4.398933 5.436537 0.000000 16 O 5.247341 5.179071 5.426467 6.236891 1.424073 17 H 5.244524 5.374583 5.341667 6.204495 1.870010 18 O 3.111439 3.695214 2.879028 3.982913 2.850886 19 O 4.503731 4.976407 4.263447 5.398815 2.724300 20 H 4.715001 5.034252 4.358299 5.695192 2.327736 16 17 18 19 20 16 O 0.000000 17 H 0.968577 0.000000 18 O 3.399319 2.912298 0.000000 19 O 2.877030 2.118910 1.430338 0.000000 20 H 2.768941 2.201970 1.871850 0.964936 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.048313 2.406673 0.370698 2 6 0 -0.005492 2.163474 0.239496 3 1 0 -0.489243 2.192993 1.214180 4 1 0 -0.462868 2.919247 -0.396430 5 6 0 -0.162984 0.794347 -0.396137 6 1 0 0.331171 0.765734 -1.370383 7 6 0 0.419413 -0.324306 0.477353 8 1 0 -0.084267 -0.333177 1.446681 9 6 0 1.890420 -0.206156 0.677822 10 1 0 2.285553 -0.536794 1.627258 11 6 0 2.824092 0.079037 -0.441099 12 1 0 2.656265 1.068831 -0.878494 13 1 0 2.696949 -0.641819 -1.256353 14 1 0 3.859873 0.034814 -0.112598 15 8 0 -1.513756 0.534169 -0.768875 16 8 0 -2.335990 0.538412 0.393836 17 1 0 -2.281113 -0.390017 0.664297 18 8 0 0.237539 -1.621131 -0.124517 19 8 0 -1.121261 -2.043001 0.022295 20 1 0 -1.485587 -1.792446 -0.835371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0567760 1.3776691 0.9393992 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3282118565 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3154649221 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000531 0.000109 -0.000685 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837273729 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045408 -0.000036720 0.000019324 2 6 -0.000021671 0.000040404 -0.000043968 3 1 -0.000030257 -0.000022031 0.000011483 4 1 0.000011248 0.000008095 -0.000007417 5 6 0.000039725 0.000130486 -0.000047847 6 1 0.000012156 -0.000029608 0.000007041 7 6 0.000217903 -0.000146118 0.000063491 8 1 0.000050624 -0.000053694 -0.000007622 9 6 -0.000065009 -0.000059585 0.000033585 10 1 0.000025667 0.000172691 0.000028021 11 6 -0.000087575 -0.000064782 -0.000012444 12 1 -0.000003046 0.000017868 0.000011134 13 1 0.000018402 -0.000008478 -0.000007647 14 1 0.000012119 -0.000000614 0.000014246 15 8 -0.000101774 0.000045928 0.000180985 16 8 0.000054227 0.000032267 -0.000182145 17 1 -0.000056405 -0.000124296 0.000023342 18 8 -0.000326664 -0.000022408 -0.000063095 19 8 0.000268031 0.000165443 -0.000023106 20 1 -0.000063108 -0.000044849 0.000002638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326664 RMS 0.000089619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324721 RMS 0.000072361 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.47D-05 DEPred=-8.49D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.9170D-01 3.3898D-01 Trust test= 1.73D+00 RLast= 1.13D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00031 0.00250 0.00571 0.00700 0.00958 Eigenvalues --- 0.01093 0.01758 0.02436 0.03897 0.04551 Eigenvalues --- 0.04850 0.05456 0.05629 0.05721 0.07088 Eigenvalues --- 0.07152 0.07228 0.07736 0.09056 0.15588 Eigenvalues --- 0.15902 0.15965 0.16008 0.16021 0.16045 Eigenvalues --- 0.16118 0.16900 0.17452 0.18396 0.20470 Eigenvalues --- 0.21226 0.22872 0.24323 0.28010 0.29933 Eigenvalues --- 0.31110 0.33025 0.33349 0.33904 0.34005 Eigenvalues --- 0.34157 0.34244 0.34279 0.34349 0.35018 Eigenvalues --- 0.35504 0.35803 0.36543 0.38283 0.39579 Eigenvalues --- 0.45078 0.50775 0.53872 0.63558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.22863148D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99053 -1.06278 -0.07684 0.31957 -0.17048 Iteration 1 RMS(Cart)= 0.01586600 RMS(Int)= 0.00021846 Iteration 2 RMS(Cart)= 0.00022848 RMS(Int)= 0.00001846 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00004 -0.00027 0.00019 -0.00008 2.05865 R2 2.05702 0.00002 -0.00019 0.00006 -0.00013 2.05690 R3 2.05693 0.00001 -0.00025 0.00006 -0.00019 2.05674 R4 2.86799 -0.00002 0.00031 0.00003 0.00034 2.86833 R5 2.06505 0.00000 -0.00008 0.00012 0.00004 2.06509 R6 2.89909 0.00007 -0.00044 0.00036 -0.00008 2.89901 R7 2.69325 0.00010 -0.00121 0.00040 -0.00081 2.69244 R8 2.06436 -0.00003 -0.00033 -0.00009 -0.00042 2.06395 R9 2.81437 -0.00008 0.00004 -0.00042 -0.00038 2.81399 R10 2.72349 -0.00005 0.00039 -0.00005 0.00034 2.72383 R11 2.04132 -0.00001 -0.00045 -0.00001 -0.00046 2.04086 R12 2.80614 -0.00005 -0.00002 -0.00012 -0.00014 2.80600 R13 2.06938 0.00001 0.00046 0.00038 0.00084 2.07022 R14 2.07047 0.00001 -0.00102 0.00005 -0.00097 2.06950 R15 2.05512 0.00002 -0.00021 -0.00003 -0.00025 2.05488 R16 2.69111 -0.00013 -0.00043 -0.00002 -0.00045 2.69066 R17 1.83035 0.00012 -0.00061 0.00030 -0.00030 1.83004 R18 2.70295 -0.00023 0.00029 -0.00062 -0.00033 2.70262 R19 1.82346 0.00001 -0.00055 0.00006 -0.00049 1.82297 A1 1.89229 0.00003 0.00028 0.00001 0.00029 1.89258 A2 1.89844 0.00002 0.00000 0.00016 0.00016 1.89861 A3 1.93072 -0.00005 0.00025 -0.00017 0.00008 1.93080 A4 1.89395 0.00001 0.00013 0.00011 0.00024 1.89419 A5 1.93196 -0.00003 -0.00110 -0.00033 -0.00143 1.93054 A6 1.91568 0.00002 0.00046 0.00022 0.00068 1.91636 A7 1.92846 0.00003 -0.00006 -0.00025 -0.00031 1.92815 A8 1.96054 -0.00005 -0.00032 -0.00011 -0.00043 1.96011 A9 1.95258 0.00003 -0.00065 0.00058 -0.00008 1.95250 A10 1.89321 -0.00001 -0.00005 -0.00101 -0.00107 1.89214 A11 1.76261 -0.00003 -0.00001 0.00026 0.00025 1.76286 A12 1.95583 0.00005 0.00113 0.00050 0.00163 1.95746 A13 1.91357 0.00008 0.00063 0.00052 0.00116 1.91473 A14 1.97551 -0.00013 -0.00071 -0.00143 -0.00214 1.97337 A15 1.95028 -0.00010 0.00073 -0.00073 0.00000 1.95028 A16 1.91411 -0.00002 0.00064 0.00012 0.00076 1.91487 A17 1.88081 -0.00003 -0.00052 0.00063 0.00011 1.88092 A18 1.82579 0.00020 -0.00082 0.00098 0.00017 1.82596 A19 2.04353 0.00011 0.00191 0.00139 0.00320 2.04673 A20 2.13512 -0.00010 -0.00049 -0.00109 -0.00169 2.13344 A21 2.08412 0.00000 0.00152 0.00105 0.00247 2.08659 A22 1.95865 -0.00002 -0.00068 -0.00071 -0.00138 1.95726 A23 1.94051 0.00003 0.00076 0.00041 0.00117 1.94169 A24 1.94274 -0.00002 0.00000 0.00010 0.00009 1.94283 A25 1.85427 0.00001 0.00028 -0.00016 0.00013 1.85439 A26 1.87903 0.00001 -0.00135 -0.00016 -0.00152 1.87751 A27 1.88444 -0.00001 0.00100 0.00054 0.00154 1.88598 A28 1.91044 0.00032 -0.00005 0.00117 0.00111 1.91155 A29 1.76442 0.00005 0.00004 0.00023 0.00028 1.76470 A30 1.92028 -0.00013 0.00012 -0.00008 0.00004 1.92032 A31 1.76284 0.00013 0.00052 0.00004 0.00056 1.76340 D1 -1.03510 -0.00001 -0.01306 -0.00197 -0.01503 -1.05013 D2 1.08160 -0.00005 -0.01339 -0.00352 -0.01691 1.06469 D3 -2.98421 0.00000 -0.01264 -0.00247 -0.01511 -2.99933 D4 -3.13302 0.00000 -0.01285 -0.00166 -0.01451 3.13566 D5 -1.01632 -0.00003 -0.01317 -0.00321 -0.01639 -1.03270 D6 1.20105 0.00001 -0.01243 -0.00216 -0.01459 1.18646 D7 1.05993 0.00000 -0.01261 -0.00173 -0.01434 1.04559 D8 -3.10655 -0.00004 -0.01293 -0.00328 -0.01622 -3.12277 D9 -0.88919 0.00001 -0.01219 -0.00223 -0.01442 -0.90361 D10 1.03581 -0.00001 -0.00140 -0.00087 -0.00227 1.03354 D11 -1.10742 0.00004 -0.00219 -0.00041 -0.00260 -1.11003 D12 3.11990 -0.00006 -0.00117 -0.00020 -0.00137 3.11853 D13 -3.11060 -0.00002 -0.00172 -0.00196 -0.00368 -3.11427 D14 1.02936 0.00003 -0.00251 -0.00150 -0.00401 1.02534 D15 -1.02651 -0.00007 -0.00149 -0.00129 -0.00278 -1.02929 D16 -1.17981 -0.00004 -0.00118 -0.00197 -0.00315 -1.18296 D17 2.96014 0.00001 -0.00198 -0.00151 -0.00349 2.95665 D18 0.90427 -0.00009 -0.00096 -0.00130 -0.00225 0.90202 D19 -1.08461 -0.00004 -0.00188 0.00043 -0.00145 -1.08606 D20 -3.13595 -0.00007 -0.00153 0.00033 -0.00120 -3.13715 D21 1.13530 -0.00005 -0.00192 0.00116 -0.00076 1.13453 D22 2.55857 -0.00006 -0.02059 -0.00999 -0.03058 2.52798 D23 -0.80027 -0.00003 -0.00537 -0.00280 -0.00818 -0.80844 D24 0.41563 -0.00006 -0.02138 -0.00976 -0.03114 0.38449 D25 -2.94320 -0.00003 -0.00617 -0.00257 -0.00873 -2.95193 D26 -1.59743 -0.00012 -0.02064 -0.01105 -0.03170 -1.62912 D27 1.32692 -0.00009 -0.00543 -0.00386 -0.00929 1.31763 D28 -1.32308 -0.00006 0.00220 -0.00106 0.00114 -1.32194 D29 0.78025 -0.00004 0.00309 -0.00044 0.00264 0.78289 D30 2.81644 0.00003 0.00318 0.00046 0.00364 2.82008 D31 1.12719 -0.00001 0.03209 0.00792 0.04001 1.16720 D32 -0.94694 -0.00003 0.03166 0.00831 0.03997 -0.90697 D33 -3.04869 -0.00003 0.02988 0.00729 0.03716 -3.01152 D34 -2.23651 0.00003 0.04768 0.01530 0.06298 -2.17353 D35 1.97254 0.00002 0.04725 0.01569 0.06295 2.03549 D36 -0.12920 0.00002 0.04546 0.01467 0.06013 -0.06907 D37 -1.55367 -0.00011 0.00097 0.00187 0.00284 -1.55084 D38 1.70110 0.00004 0.00518 0.00043 0.00560 1.70670 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.071638 0.001800 NO RMS Displacement 0.015874 0.001200 NO Predicted change in Energy=-6.630436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.970579 2.433542 0.332989 2 6 0 -0.072289 2.158277 0.179936 3 1 0 -0.584042 2.201154 1.139634 4 1 0 -0.531436 2.883204 -0.489567 5 6 0 -0.175824 0.767505 -0.419159 6 1 0 0.333464 0.728557 -1.385244 7 6 0 0.432094 -0.306008 0.492672 8 1 0 -0.081349 -0.304256 1.456654 9 6 0 1.895984 -0.132140 0.702942 10 1 0 2.290844 -0.392879 1.673743 11 6 0 2.830225 0.141570 -0.418274 12 1 0 2.659001 1.125969 -0.867481 13 1 0 2.707122 -0.588917 -1.224841 14 1 0 3.865518 0.107218 -0.087497 15 8 0 -1.511419 0.453014 -0.802925 16 8 0 -2.351107 0.460103 0.346935 17 1 0 -2.267920 -0.457730 0.644409 18 8 0 0.300008 -1.624879 -0.073659 19 8 0 -1.046155 -2.086383 0.068557 20 1 0 -1.405909 -1.877451 -0.801802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089390 0.000000 3 H 1.766785 1.088462 0.000000 4 H 1.770548 1.088379 1.766991 0.000000 5 C 2.157695 1.517854 2.156810 2.146532 0.000000 6 H 2.503041 2.158361 3.063555 2.488532 1.092800 7 C 2.796534 2.534740 2.781539 3.473364 1.534090 8 H 3.140815 2.773835 2.574934 3.761683 2.162469 9 C 2.752447 3.064905 3.433000 4.050523 2.522075 10 H 3.395494 3.784739 3.908868 4.835069 3.436740 11 C 3.045622 3.584627 4.280910 4.338479 3.070526 12 H 2.449825 3.102045 3.962558 3.661909 2.892356 13 H 3.818072 4.152782 4.920061 4.804633 3.286393 14 H 3.737547 4.447998 5.068432 5.215454 4.108336 15 O 3.372403 2.438243 2.773005 2.639012 1.424778 16 O 3.863710 2.846874 2.604256 3.143621 2.326639 17 H 4.352507 3.446741 3.185963 3.932318 2.647498 18 O 4.133499 3.809880 4.110007 4.602944 2.463593 19 O 4.956497 4.356370 4.443392 5.027249 3.023246 20 H 5.051743 4.362276 4.591259 4.850364 2.941991 6 7 8 9 10 6 H 0.000000 7 C 2.146304 0.000000 8 H 3.052074 1.092194 0.000000 9 C 2.746413 1.489100 2.123099 0.000000 10 H 3.800836 2.203957 2.383754 1.079979 0.000000 11 C 2.741058 2.604070 3.491615 1.484873 2.225556 12 H 2.415396 2.976523 3.867384 2.152036 2.983329 13 H 2.719506 2.864549 3.879048 2.140779 2.934878 14 H 3.813871 3.506530 4.258106 2.135685 2.414883 15 O 1.954127 2.455998 2.779254 3.770999 4.615909 16 O 3.206155 2.890393 2.639606 4.302938 4.902622 17 H 3.506276 2.708527 2.337604 4.177025 4.673978 18 O 2.694445 1.441388 2.057021 2.319164 2.921415 19 O 3.455542 2.352621 2.456347 3.588550 4.071872 20 H 3.187020 2.742873 3.054509 4.026520 4.690230 11 12 13 14 15 11 C 0.000000 12 H 1.095512 0.000000 13 H 1.095133 1.752385 0.000000 14 H 1.087394 1.761224 1.766363 0.000000 15 O 4.369762 4.224859 4.365743 5.435334 0.000000 16 O 5.247209 5.198015 5.399685 6.241769 1.423834 17 H 5.242093 5.391518 5.316235 6.202735 1.869900 18 O 3.105012 3.709739 2.862277 3.963989 2.851445 19 O 4.497455 4.992349 4.242920 5.381521 2.724791 20 H 4.708330 5.054536 4.330855 5.677771 2.332852 16 17 18 19 20 16 O 0.000000 17 H 0.968416 0.000000 18 O 3.398892 2.910690 0.000000 19 O 2.874889 2.115851 1.430163 0.000000 20 H 2.770768 2.202316 1.871935 0.964676 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042422 2.402745 0.389285 2 6 0 -0.010134 2.164158 0.241054 3 1 0 -0.509788 2.196213 1.207526 4 1 0 -0.453732 2.921185 -0.402917 5 6 0 -0.163535 0.794377 -0.394595 6 1 0 0.333708 0.766500 -1.367315 7 6 0 0.420529 -0.322244 0.480310 8 1 0 -0.082049 -0.331345 1.449959 9 6 0 1.891339 -0.199551 0.678001 10 1 0 2.288455 -0.499153 1.636589 11 6 0 2.821359 0.076137 -0.446234 12 1 0 2.676025 1.077420 -0.866301 13 1 0 2.666730 -0.627575 -1.270974 14 1 0 3.858629 0.000685 -0.128737 15 8 0 -1.512400 0.532028 -0.771062 16 8 0 -2.338849 0.533183 0.388371 17 1 0 -2.281086 -0.394670 0.659630 18 8 0 0.241194 -1.620212 -0.120287 19 8 0 -1.117075 -2.043692 0.025098 20 1 0 -1.479623 -1.799720 -0.834923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0571859 1.3779153 0.9399602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3748788781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3621301255 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000591 0.000101 -0.000636 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837282241 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097045 -0.000018105 -0.000010291 2 6 -0.000065384 -0.000108175 -0.000041134 3 1 -0.000012519 0.000023163 0.000075700 4 1 -0.000049600 0.000027055 -0.000028589 5 6 0.000170156 0.000412004 -0.000083894 6 1 -0.000008540 -0.000023748 -0.000002165 7 6 0.000192128 -0.000440233 0.000102325 8 1 -0.000027906 -0.000017083 0.000067281 9 6 -0.000135060 0.000047487 -0.000003660 10 1 0.000061512 0.000097340 0.000063758 11 6 -0.000070638 -0.000042724 0.000026429 12 1 -0.000010286 0.000056938 -0.000013772 13 1 0.000016797 -0.000049134 -0.000033802 14 1 0.000087144 -0.000003671 0.000019453 15 8 -0.000209543 -0.000101089 -0.000051955 16 8 0.000067749 0.000278133 -0.000072466 17 1 -0.000007376 -0.000309573 0.000040493 18 8 -0.000278156 0.000042967 -0.000066676 19 8 0.000273709 0.000078007 0.000217211 20 1 -0.000091232 0.000050443 -0.000204247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440233 RMS 0.000132779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305699 RMS 0.000081398 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.51D-06 DEPred=-6.63D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.9170D-01 4.4051D-01 Trust test= 1.28D+00 RLast= 1.47D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00029 0.00204 0.00565 0.00688 0.00947 Eigenvalues --- 0.01064 0.01758 0.02438 0.03917 0.04571 Eigenvalues --- 0.04857 0.05459 0.05633 0.05726 0.07093 Eigenvalues --- 0.07168 0.07240 0.07728 0.09037 0.15609 Eigenvalues --- 0.15926 0.15968 0.16012 0.16022 0.16070 Eigenvalues --- 0.16158 0.16746 0.17305 0.18312 0.20475 Eigenvalues --- 0.21367 0.22602 0.24280 0.28680 0.29954 Eigenvalues --- 0.31161 0.33024 0.33362 0.33907 0.34042 Eigenvalues --- 0.34130 0.34246 0.34273 0.34339 0.35020 Eigenvalues --- 0.35398 0.35802 0.36654 0.38281 0.40083 Eigenvalues --- 0.44681 0.50591 0.53240 0.66063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05468003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24633 0.07308 -0.58884 0.15302 0.11641 Iteration 1 RMS(Cart)= 0.00663536 RMS(Int)= 0.00004074 Iteration 2 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 0.00009 -0.00002 0.00009 0.00007 2.05872 R2 2.05690 0.00007 -0.00003 0.00007 0.00004 2.05694 R3 2.05674 0.00006 -0.00009 0.00006 -0.00003 2.05671 R4 2.86833 -0.00007 0.00008 -0.00016 -0.00008 2.86825 R5 2.06509 0.00000 -0.00004 -0.00003 -0.00007 2.06502 R6 2.89901 0.00024 -0.00008 0.00073 0.00065 2.89966 R7 2.69244 0.00019 -0.00043 0.00024 -0.00020 2.69224 R8 2.06395 0.00007 -0.00017 0.00004 -0.00013 2.06382 R9 2.81399 -0.00003 -0.00008 -0.00008 -0.00016 2.81383 R10 2.72383 -0.00013 0.00012 -0.00013 0.00000 2.72382 R11 2.04086 0.00006 -0.00014 0.00003 -0.00011 2.04075 R12 2.80600 0.00001 -0.00012 0.00002 -0.00009 2.80591 R13 2.07022 0.00006 -0.00001 0.00028 0.00027 2.07049 R14 2.06950 0.00006 -0.00028 -0.00009 -0.00037 2.06914 R15 2.05488 0.00009 0.00004 0.00009 0.00013 2.05500 R16 2.69066 -0.00006 -0.00044 0.00012 -0.00032 2.69034 R17 1.83004 0.00031 -0.00019 0.00033 0.00014 1.83018 R18 2.70262 -0.00021 -0.00033 -0.00014 -0.00047 2.70215 R19 1.82297 0.00023 -0.00023 0.00023 0.00001 1.82298 A1 1.89258 0.00001 0.00017 -0.00001 0.00016 1.89274 A2 1.89861 0.00004 0.00013 0.00006 0.00019 1.89880 A3 1.93080 -0.00008 -0.00018 -0.00025 -0.00044 1.93036 A4 1.89419 -0.00001 0.00015 -0.00002 0.00013 1.89432 A5 1.93054 0.00005 -0.00059 0.00015 -0.00044 1.93010 A6 1.91636 -0.00001 0.00033 0.00008 0.00041 1.91677 A7 1.92815 -0.00001 -0.00008 0.00027 0.00019 1.92835 A8 1.96011 -0.00001 -0.00013 0.00011 -0.00002 1.96009 A9 1.95250 0.00007 0.00004 -0.00011 -0.00007 1.95243 A10 1.89214 0.00003 -0.00015 -0.00002 -0.00017 1.89197 A11 1.76286 -0.00002 -0.00013 -0.00003 -0.00016 1.76269 A12 1.95746 -0.00008 0.00043 -0.00021 0.00022 1.95768 A13 1.91473 0.00005 0.00025 -0.00009 0.00016 1.91489 A14 1.97337 -0.00010 -0.00033 -0.00063 -0.00096 1.97241 A15 1.95028 -0.00013 -0.00011 -0.00029 -0.00040 1.94988 A16 1.91487 -0.00002 -0.00008 0.00015 0.00007 1.91494 A17 1.88092 -0.00001 -0.00022 0.00020 -0.00003 1.88089 A18 1.82596 0.00022 0.00049 0.00073 0.00122 1.82718 A19 2.04673 0.00007 0.00096 0.00082 0.00176 2.04849 A20 2.13344 -0.00002 0.00007 -0.00028 -0.00024 2.13320 A21 2.08659 -0.00005 0.00017 0.00023 0.00037 2.08696 A22 1.95726 -0.00001 -0.00006 -0.00035 -0.00041 1.95685 A23 1.94169 0.00001 0.00028 0.00017 0.00045 1.94214 A24 1.94283 0.00001 -0.00019 0.00017 -0.00001 1.94282 A25 1.85439 0.00001 0.00033 0.00001 0.00034 1.85473 A26 1.87751 0.00000 -0.00031 -0.00027 -0.00059 1.87692 A27 1.88598 -0.00002 -0.00005 0.00027 0.00023 1.88620 A28 1.91155 -0.00004 0.00040 -0.00049 -0.00009 1.91146 A29 1.76470 -0.00004 0.00017 -0.00018 -0.00002 1.76469 A30 1.92032 -0.00020 -0.00017 0.00001 -0.00016 1.92016 A31 1.76340 0.00001 0.00047 -0.00010 0.00036 1.76377 D1 -1.05013 0.00001 -0.00710 0.00156 -0.00553 -1.05567 D2 1.06469 0.00004 -0.00743 0.00180 -0.00563 1.05907 D3 -2.99933 -0.00001 -0.00692 0.00151 -0.00541 -3.00473 D4 3.13566 0.00001 -0.00681 0.00165 -0.00516 3.13050 D5 -1.03270 0.00004 -0.00714 0.00188 -0.00525 -1.03796 D6 1.18646 -0.00001 -0.00663 0.00159 -0.00504 1.18143 D7 1.04559 0.00000 -0.00683 0.00152 -0.00531 1.04028 D8 -3.12277 0.00003 -0.00716 0.00176 -0.00540 -3.12818 D9 -0.90361 -0.00002 -0.00665 0.00147 -0.00518 -0.90879 D10 1.03354 0.00000 0.00135 0.00009 0.00143 1.03498 D11 -1.11003 0.00006 0.00149 0.00040 0.00189 -1.10813 D12 3.11853 -0.00007 0.00117 0.00009 0.00126 3.11979 D13 -3.11427 0.00001 0.00106 0.00048 0.00155 -3.11273 D14 1.02534 0.00007 0.00121 0.00080 0.00201 1.02735 D15 -1.02929 -0.00006 0.00088 0.00049 0.00137 -1.02792 D16 -1.18296 -0.00003 0.00104 0.00032 0.00137 -1.18160 D17 2.95665 0.00003 0.00119 0.00064 0.00183 2.95848 D18 0.90202 -0.00010 0.00086 0.00033 0.00119 0.90321 D19 -1.08606 -0.00005 -0.00234 0.00001 -0.00233 -1.08838 D20 -3.13715 -0.00006 -0.00220 -0.00023 -0.00243 -3.13958 D21 1.13453 -0.00006 -0.00213 -0.00010 -0.00223 1.13230 D22 2.52798 -0.00004 -0.01320 -0.00892 -0.02212 2.50586 D23 -0.80844 -0.00002 -0.00632 -0.00435 -0.01066 -0.81910 D24 0.38449 -0.00002 -0.01323 -0.00848 -0.02172 0.36278 D25 -2.95193 0.00000 -0.00636 -0.00391 -0.01025 -2.96219 D26 -1.62912 -0.00011 -0.01319 -0.00915 -0.02235 -1.65148 D27 1.31763 -0.00010 -0.00632 -0.00458 -0.01089 1.30674 D28 -1.32194 -0.00002 0.00006 0.00002 0.00008 -1.32186 D29 0.78289 -0.00005 0.00016 -0.00013 0.00002 0.78291 D30 2.82008 0.00004 0.00021 0.00048 0.00069 2.82077 D31 1.16720 -0.00001 0.00053 0.00793 0.00847 1.17567 D32 -0.90697 -0.00003 -0.00004 0.00804 0.00801 -0.89896 D33 -3.01152 -0.00002 -0.00004 0.00746 0.00742 -3.00411 D34 -2.17353 0.00002 0.00766 0.01266 0.02032 -2.15321 D35 2.03549 0.00000 0.00709 0.01277 0.01986 2.05535 D36 -0.06907 0.00001 0.00709 0.01219 0.01927 -0.04980 D37 -1.55084 -0.00011 -0.00048 -0.00127 -0.00175 -1.55258 D38 1.70670 -0.00001 0.00424 -0.00201 0.00223 1.70893 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.043894 0.001800 NO RMS Displacement 0.006635 0.001200 NO Predicted change in Energy=-2.763303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.969377 2.432011 0.340030 2 6 0 -0.073499 2.159156 0.182519 3 1 0 -0.589041 2.201635 1.140231 4 1 0 -0.528601 2.885724 -0.487942 5 6 0 -0.176994 0.769085 -0.418100 6 1 0 0.331429 0.731263 -1.384642 7 6 0 0.432368 -0.305462 0.492130 8 1 0 -0.081018 -0.306169 1.456065 9 6 0 1.895797 -0.128570 0.702481 10 1 0 2.289778 -0.369651 1.678637 11 6 0 2.830764 0.136074 -0.420239 12 1 0 2.664349 1.120062 -0.872491 13 1 0 2.703770 -0.596418 -1.224117 14 1 0 3.866099 0.098147 -0.089764 15 8 0 -1.512692 0.454699 -0.801206 16 8 0 -2.350728 0.457202 0.349670 17 1 0 -2.267608 -0.462037 0.643032 18 8 0 0.301546 -1.623321 -0.076839 19 8 0 -1.043992 -2.086134 0.064546 20 1 0 -1.403716 -1.877824 -0.805978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089427 0.000000 3 H 1.766936 1.088485 0.000000 4 H 1.770687 1.088365 1.767082 0.000000 5 C 2.157371 1.517811 2.156473 2.146780 0.000000 6 H 2.504798 2.158434 3.063371 2.487051 1.092762 7 C 2.793792 2.534976 2.783675 3.473856 1.534436 8 H 3.137913 2.774851 2.578162 3.763997 2.162840 9 C 2.747035 3.063034 3.434516 4.047318 2.521498 10 H 3.374113 3.770718 3.897306 4.820249 3.431908 11 C 3.051900 3.590392 4.289134 4.341716 3.073649 12 H 2.462589 3.112647 3.975600 3.668838 2.898773 13 H 3.824403 4.157527 4.925631 4.807858 3.288322 14 H 3.744682 4.454472 5.077974 5.219437 4.111516 15 O 3.372366 2.438066 2.770216 2.641298 1.424675 16 O 3.863038 2.847869 2.602225 3.149517 2.326341 17 H 4.352632 3.449180 3.187467 3.938369 2.648081 18 O 4.131040 3.809863 4.111531 4.603220 2.463547 19 O 4.954108 4.356405 4.443989 5.028941 3.022732 20 H 5.051691 4.363921 4.592756 4.853696 2.943030 6 7 8 9 10 6 H 0.000000 7 C 2.146454 0.000000 8 H 3.052212 1.092124 0.000000 9 C 2.746388 1.489014 2.123024 0.000000 10 H 3.798793 2.204970 2.382068 1.079918 0.000000 11 C 2.744267 2.603781 3.492072 1.484823 2.225692 12 H 2.419913 2.979270 3.872124 2.151810 2.977886 13 H 2.723327 2.861718 3.875908 2.140906 2.940883 14 H 3.817255 3.505997 4.258262 2.135683 2.414719 15 O 1.953885 2.456384 2.779187 3.770819 4.613888 16 O 3.205763 2.889217 2.637883 4.301230 4.897361 17 H 3.505770 2.708719 2.338053 4.177162 4.674483 18 O 2.693568 1.441385 2.056949 2.320185 2.933676 19 O 3.453934 2.352288 2.455997 3.589063 4.082356 20 H 3.186364 2.743831 3.055563 4.027670 4.699978 11 12 13 14 15 11 C 0.000000 12 H 1.095654 0.000000 13 H 1.094939 1.752569 0.000000 14 H 1.087461 1.761015 1.766405 0.000000 15 O 4.371758 4.230302 4.366034 5.437340 0.000000 16 O 5.248213 5.204235 5.397673 6.242673 1.423667 17 H 5.242297 5.396670 5.312147 6.202674 1.869793 18 O 3.100054 3.707026 2.853323 3.958492 2.852075 19 O 4.492989 4.990944 4.233866 5.376233 2.724892 20 H 4.704827 5.053800 4.322994 5.673479 2.335072 16 17 18 19 20 16 O 0.000000 17 H 0.968489 0.000000 18 O 3.397800 2.909871 0.000000 19 O 2.873572 2.114137 1.429915 0.000000 20 H 2.772130 2.202361 1.871986 0.964679 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.037215 2.403550 0.390745 2 6 0 -0.014886 2.165477 0.238246 3 1 0 -0.518865 2.199041 1.202444 4 1 0 -0.455263 2.921687 -0.408865 5 6 0 -0.165832 0.794549 -0.395413 6 1 0 0.331077 0.766070 -1.368244 7 6 0 0.420931 -0.319925 0.481029 8 1 0 -0.082109 -0.329734 1.450353 9 6 0 1.891086 -0.191419 0.679250 10 1 0 2.287970 -0.468378 1.644652 11 6 0 2.821654 0.073732 -0.446998 12 1 0 2.679741 1.073217 -0.872847 13 1 0 2.664578 -0.634319 -1.267293 14 1 0 3.858821 -0.002862 -0.129210 15 8 0 -1.514207 0.529235 -0.771166 16 8 0 -2.339680 0.527479 0.388756 17 1 0 -2.280768 -0.400875 0.658312 18 8 0 0.245144 -1.618686 -0.118897 19 8 0 -1.111963 -2.045184 0.026082 20 1 0 -1.474469 -1.804629 -0.834922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0576007 1.3776626 0.9401231 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3835330687 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3707912767 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000814 0.000050 -0.000863 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837286529 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087511 0.000014220 -0.000019082 2 6 -0.000032169 -0.000137637 -0.000010863 3 1 0.000009290 0.000036010 0.000076440 4 1 -0.000061759 0.000019527 -0.000030487 5 6 0.000175388 0.000370880 -0.000052836 6 1 0.000061848 -0.000015774 -0.000005194 7 6 0.000126004 -0.000423753 0.000077379 8 1 -0.000029687 0.000023534 0.000058258 9 6 -0.000109455 0.000060747 0.000019408 10 1 0.000030908 0.000053862 0.000066000 11 6 -0.000020112 -0.000036451 0.000035880 12 1 -0.000022766 0.000058266 -0.000033410 13 1 -0.000012042 -0.000044467 -0.000066260 14 1 0.000051535 -0.000002182 0.000017046 15 8 -0.000204848 -0.000154202 -0.000107804 16 8 -0.000042560 0.000248713 0.000001665 17 1 0.000019449 -0.000221068 0.000025177 18 8 -0.000155780 0.000068352 -0.000068581 19 8 0.000189523 0.000015473 0.000211867 20 1 -0.000060278 0.000065949 -0.000194603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423753 RMS 0.000116574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262494 RMS 0.000068241 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.29D-06 DEPred=-2.76D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 7.9170D-01 1.7695D-01 Trust test= 1.55D+00 RLast= 5.90D-02 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00020 0.00187 0.00488 0.00696 0.00944 Eigenvalues --- 0.01097 0.01800 0.02425 0.03921 0.04573 Eigenvalues --- 0.04827 0.05441 0.05651 0.05721 0.07099 Eigenvalues --- 0.07161 0.07392 0.07737 0.09063 0.15655 Eigenvalues --- 0.15865 0.16007 0.16014 0.16027 0.16041 Eigenvalues --- 0.16116 0.16827 0.17194 0.18205 0.20434 Eigenvalues --- 0.21103 0.22669 0.24507 0.28608 0.29900 Eigenvalues --- 0.30938 0.33034 0.33392 0.33910 0.34066 Eigenvalues --- 0.34134 0.34247 0.34275 0.34341 0.35011 Eigenvalues --- 0.35464 0.35911 0.36656 0.38336 0.40209 Eigenvalues --- 0.44764 0.49735 0.52654 0.60067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.12877940D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19147 -0.94090 -0.67050 0.66090 -0.24098 Iteration 1 RMS(Cart)= 0.01144200 RMS(Int)= 0.00012338 Iteration 2 RMS(Cart)= 0.00013386 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 0.00008 0.00013 0.00006 0.00019 2.05891 R2 2.05694 0.00006 0.00009 0.00001 0.00010 2.05704 R3 2.05671 0.00006 0.00001 0.00002 0.00003 2.05674 R4 2.86825 -0.00006 -0.00010 -0.00007 -0.00017 2.86807 R5 2.06502 0.00003 -0.00003 0.00006 0.00003 2.06505 R6 2.89966 0.00018 0.00094 0.00032 0.00126 2.90092 R7 2.69224 0.00026 -0.00001 0.00030 0.00029 2.69253 R8 2.06382 0.00007 -0.00014 0.00002 -0.00012 2.06370 R9 2.81383 -0.00007 -0.00030 -0.00019 -0.00049 2.81334 R10 2.72382 -0.00012 -0.00007 -0.00030 -0.00037 2.72346 R11 2.04075 0.00006 -0.00013 -0.00002 -0.00016 2.04059 R12 2.80591 0.00003 -0.00009 0.00012 0.00002 2.80593 R13 2.07049 0.00007 0.00056 0.00023 0.00078 2.07127 R14 2.06914 0.00008 -0.00041 -0.00012 -0.00053 2.06861 R15 2.05500 0.00005 0.00008 -0.00002 0.00006 2.05507 R16 2.69034 0.00004 -0.00029 0.00008 -0.00022 2.69012 R17 1.83018 0.00022 0.00032 -0.00008 0.00024 1.83042 R18 2.70215 -0.00015 -0.00067 -0.00020 -0.00088 2.70127 R19 1.82298 0.00021 0.00009 0.00011 0.00019 1.82317 A1 1.89274 -0.00002 0.00013 -0.00002 0.00010 1.89284 A2 1.89880 0.00002 0.00023 -0.00009 0.00014 1.89894 A3 1.93036 -0.00004 -0.00043 -0.00009 -0.00052 1.92984 A4 1.89432 -0.00001 0.00012 -0.00005 0.00007 1.89439 A5 1.93010 0.00008 -0.00045 0.00038 -0.00007 1.93003 A6 1.91677 -0.00003 0.00042 -0.00013 0.00029 1.91706 A7 1.92835 -0.00001 0.00027 -0.00017 0.00010 1.92845 A8 1.96009 0.00001 -0.00003 0.00008 0.00005 1.96014 A9 1.95243 0.00006 -0.00011 0.00038 0.00027 1.95270 A10 1.89197 0.00000 -0.00055 -0.00027 -0.00082 1.89115 A11 1.76269 0.00001 0.00000 0.00017 0.00017 1.76286 A12 1.95768 -0.00007 0.00041 -0.00022 0.00020 1.95788 A13 1.91489 0.00003 0.00027 -0.00001 0.00027 1.91516 A14 1.97241 -0.00011 -0.00159 -0.00091 -0.00249 1.96992 A15 1.94988 -0.00009 -0.00059 -0.00014 -0.00073 1.94915 A16 1.91494 0.00001 0.00029 0.00033 0.00062 1.91556 A17 1.88089 0.00002 0.00029 0.00035 0.00064 1.88153 A18 1.82718 0.00015 0.00144 0.00046 0.00189 1.82907 A19 2.04849 0.00007 0.00233 0.00081 0.00307 2.05156 A20 2.13320 -0.00010 -0.00090 -0.00058 -0.00154 2.13166 A21 2.08696 0.00003 0.00093 0.00060 0.00146 2.08842 A22 1.95685 -0.00001 -0.00082 -0.00018 -0.00100 1.95584 A23 1.94214 0.00001 0.00066 0.00017 0.00083 1.94297 A24 1.94282 0.00001 0.00014 0.00008 0.00021 1.94303 A25 1.85473 -0.00001 0.00017 -0.00012 0.00005 1.85479 A26 1.87692 0.00001 -0.00081 -0.00031 -0.00112 1.87580 A27 1.88620 0.00000 0.00067 0.00036 0.00103 1.88723 A28 1.91146 -0.00001 0.00007 0.00007 0.00014 1.91160 A29 1.76469 -0.00006 -0.00009 0.00007 -0.00002 1.76466 A30 1.92016 -0.00012 -0.00010 -0.00023 -0.00033 1.91983 A31 1.76377 -0.00004 0.00031 0.00012 0.00044 1.76420 D1 -1.05567 0.00004 -0.00513 0.00419 -0.00094 -1.05661 D2 1.05907 0.00004 -0.00566 0.00377 -0.00189 1.05718 D3 -3.00473 0.00000 -0.00522 0.00386 -0.00136 -3.00609 D4 3.13050 0.00003 -0.00471 0.00403 -0.00068 3.12981 D5 -1.03796 0.00003 -0.00524 0.00361 -0.00163 -1.03959 D6 1.18143 0.00000 -0.00481 0.00370 -0.00110 1.18033 D7 1.04028 0.00003 -0.00485 0.00394 -0.00091 1.03936 D8 -3.12818 0.00003 -0.00538 0.00353 -0.00186 -3.13003 D9 -0.90879 -0.00001 -0.00494 0.00361 -0.00133 -0.91012 D10 1.03498 0.00000 -0.00060 0.00119 0.00059 1.03557 D11 -1.10813 0.00004 -0.00007 0.00141 0.00134 -1.10679 D12 3.11979 -0.00001 -0.00043 0.00153 0.00111 3.12089 D13 -3.11273 -0.00001 -0.00066 0.00084 0.00018 -3.11255 D14 1.02735 0.00004 -0.00013 0.00105 0.00093 1.02827 D15 -1.02792 -0.00002 -0.00049 0.00118 0.00069 -1.02723 D16 -1.18160 -0.00003 -0.00076 0.00078 0.00002 -1.18158 D17 2.95848 0.00001 -0.00023 0.00100 0.00077 2.95925 D18 0.90321 -0.00004 -0.00058 0.00112 0.00054 0.90374 D19 -1.08838 0.00000 -0.00082 0.00007 -0.00075 -1.08914 D20 -3.13958 -0.00001 -0.00109 0.00001 -0.00108 -3.14066 D21 1.13230 0.00001 -0.00062 0.00032 -0.00030 1.13199 D22 2.50586 -0.00002 -0.02602 -0.00985 -0.03587 2.46999 D23 -0.81910 -0.00001 -0.01141 -0.00454 -0.01594 -0.83504 D24 0.36278 0.00001 -0.02548 -0.00944 -0.03493 0.32785 D25 -2.96219 0.00002 -0.01087 -0.00413 -0.01499 -2.97718 D26 -1.65148 -0.00009 -0.02671 -0.01024 -0.03695 -1.68843 D27 1.30674 -0.00008 -0.01209 -0.00493 -0.01701 1.28973 D28 -1.32186 -0.00003 0.00008 0.00055 0.00063 -1.32123 D29 0.78291 -0.00003 0.00025 0.00069 0.00094 0.78385 D30 2.82077 0.00006 0.00143 0.00144 0.00287 2.82364 D31 1.17567 -0.00001 0.01860 0.00702 0.02562 1.20129 D32 -0.89896 0.00000 0.01848 0.00719 0.02567 -0.87329 D33 -3.00411 -0.00001 0.01709 0.00656 0.02364 -2.98046 D34 -2.15321 0.00000 0.03366 0.01246 0.04612 -2.10709 D35 2.05535 0.00001 0.03354 0.01262 0.04616 2.10151 D36 -0.04980 0.00000 0.03215 0.01199 0.04414 -0.00566 D37 -1.55258 -0.00005 -0.00163 0.00055 -0.00108 -1.55366 D38 1.70893 -0.00002 0.00222 -0.00295 -0.00073 1.70821 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.074175 0.001800 NO RMS Displacement 0.011443 0.001200 NO Predicted change in Energy=-3.040084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.966729 2.432273 0.345968 2 6 0 -0.075940 2.159511 0.186255 3 1 0 -0.593207 2.200327 1.143169 4 1 0 -0.530101 2.886922 -0.483956 5 6 0 -0.177465 0.770242 -0.416318 6 1 0 0.332037 0.734098 -1.382375 7 6 0 0.433342 -0.305313 0.492876 8 1 0 -0.080458 -0.308711 1.456514 9 6 0 1.895841 -0.122809 0.703084 10 1 0 2.288626 -0.330400 1.687293 11 6 0 2.830464 0.127577 -0.423203 12 1 0 2.678403 1.115712 -0.872462 13 1 0 2.687960 -0.600513 -1.228098 14 1 0 3.866465 0.073041 -0.097057 15 8 0 -1.512565 0.454532 -0.800980 16 8 0 -2.351444 0.453341 0.349143 17 1 0 -2.267889 -0.466753 0.640107 18 8 0 0.305183 -1.621750 -0.079487 19 8 0 -1.039615 -2.086183 0.058902 20 1 0 -1.398979 -1.875674 -0.811353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089526 0.000000 3 H 1.767125 1.088538 0.000000 4 H 1.770869 1.088380 1.767182 0.000000 5 C 2.156991 1.517719 2.156382 2.146919 0.000000 6 H 2.504757 2.158437 3.063377 2.486984 1.092779 7 C 2.792931 2.535496 2.784765 3.474591 1.535101 8 H 3.137341 2.775914 2.579994 3.765590 2.163573 9 C 2.742121 3.060068 3.433073 4.043851 2.519761 10 H 3.343490 3.747525 3.873707 4.796947 3.423185 11 C 3.062150 3.598248 4.297830 4.348686 3.075826 12 H 2.479463 3.129985 3.992818 3.685460 2.912628 13 H 3.825979 4.154188 4.922771 4.803318 3.278508 14 H 3.764402 4.469473 5.094329 5.234253 4.115992 15 O 3.372514 2.438335 2.769970 2.642397 1.424827 16 O 3.863477 2.848766 2.602659 3.151771 2.326487 17 H 4.353576 3.450780 3.189192 3.940883 2.648785 18 O 4.129620 3.809700 4.112209 4.603196 2.463337 19 O 4.952199 4.355549 4.443994 5.028526 3.021308 20 H 5.049195 4.362152 4.591645 4.852262 2.940921 6 7 8 9 10 6 H 0.000000 7 C 2.146440 0.000000 8 H 3.052359 1.092062 0.000000 9 C 2.743886 1.488757 2.123199 0.000000 10 H 3.792659 2.206659 2.380397 1.079835 0.000000 11 C 2.744088 2.602459 3.492442 1.484835 2.226550 12 H 2.431270 2.987266 3.881292 2.151437 2.965723 13 H 2.712077 2.851701 3.867355 2.141289 2.954985 14 H 3.818537 3.503928 4.258817 2.135871 2.415832 15 O 1.954158 2.457231 2.780243 3.769982 4.610496 16 O 3.205940 2.889853 2.639010 4.300773 4.892356 17 H 3.506008 2.710053 2.340161 4.178386 4.677288 18 O 2.692259 1.441191 2.057204 2.321516 2.953498 19 O 3.451477 2.351475 2.456157 3.589806 4.100198 20 H 3.183298 2.743072 3.055665 4.027641 4.714821 11 12 13 14 15 11 C 0.000000 12 H 1.096069 0.000000 13 H 1.094659 1.752711 0.000000 14 H 1.087494 1.760656 1.766863 0.000000 15 O 4.371673 4.243405 4.352007 5.438292 0.000000 16 O 5.249268 5.218278 5.384598 6.245488 1.423553 17 H 5.241857 5.409054 5.297974 6.202023 1.869762 18 O 3.091170 3.708731 2.835465 3.944029 2.852317 19 O 4.484492 4.994320 4.214072 5.362480 2.723658 20 H 4.695941 5.057387 4.301486 5.659736 2.332995 16 17 18 19 20 16 O 0.000000 17 H 0.968615 0.000000 18 O 3.398146 2.910761 0.000000 19 O 2.873033 2.114003 1.429451 0.000000 20 H 2.770966 2.201544 1.871970 0.964780 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.027891 2.408074 0.388966 2 6 0 -0.023408 2.166898 0.235109 3 1 0 -0.529239 2.200891 1.198382 4 1 0 -0.464774 2.920542 -0.414342 5 6 0 -0.168853 0.794196 -0.395769 6 1 0 0.329246 0.765278 -1.367997 7 6 0 0.422198 -0.316752 0.483428 8 1 0 -0.081292 -0.327185 1.452442 9 6 0 1.891240 -0.178134 0.681163 10 1 0 2.288644 -0.417405 1.656285 11 6 0 2.820342 0.071363 -0.449879 12 1 0 2.690338 1.072699 -0.876252 13 1 0 2.649689 -0.635080 -1.268471 14 1 0 3.857877 -0.017981 -0.136537 15 8 0 -1.515999 0.522804 -0.772167 16 8 0 -2.342401 0.519269 0.386949 17 1 0 -2.280705 -0.408808 0.657286 18 8 0 0.252420 -1.616603 -0.115399 19 8 0 -1.102916 -2.047671 0.028041 20 1 0 -1.465629 -1.808842 -0.833469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584922 1.3775306 0.9406325 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4198549158 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4071165834 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001269 0.000020 -0.001517 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837291387 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041348 0.000024218 -0.000036590 2 6 -0.000012805 -0.000137274 0.000025354 3 1 0.000025624 0.000043953 0.000057193 4 1 -0.000056689 0.000006380 -0.000022611 5 6 0.000093970 0.000206544 0.000007931 6 1 0.000046238 0.000005192 -0.000003298 7 6 -0.000015102 -0.000260340 0.000017635 8 1 -0.000032920 0.000025257 0.000032430 9 6 -0.000032378 0.000034059 -0.000013560 10 1 0.000016496 0.000024358 0.000040600 11 6 -0.000006183 -0.000019938 0.000004172 12 1 -0.000007663 0.000043636 -0.000007625 13 1 -0.000009742 -0.000027242 -0.000023698 14 1 0.000041570 -0.000004496 0.000012900 15 8 -0.000094599 -0.000098809 -0.000167699 16 8 -0.000050450 0.000147370 0.000078015 17 1 0.000033745 -0.000080464 0.000004954 18 8 0.000017070 0.000088553 -0.000027362 19 8 0.000009272 -0.000060251 0.000136870 20 1 -0.000006801 0.000039294 -0.000115612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260340 RMS 0.000070656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144768 RMS 0.000040192 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -4.86D-06 DEPred=-3.04D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.9170D-01 3.3929D-01 Trust test= 1.60D+00 RLast= 1.13D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00016 0.00171 0.00422 0.00702 0.00942 Eigenvalues --- 0.01104 0.01793 0.02436 0.03932 0.04578 Eigenvalues --- 0.04812 0.05410 0.05666 0.05716 0.07102 Eigenvalues --- 0.07172 0.07437 0.07745 0.08967 0.15691 Eigenvalues --- 0.15757 0.15981 0.16016 0.16027 0.16047 Eigenvalues --- 0.16116 0.17070 0.17526 0.18119 0.20249 Eigenvalues --- 0.21114 0.22656 0.24555 0.28125 0.29916 Eigenvalues --- 0.30880 0.33045 0.33346 0.33905 0.34075 Eigenvalues --- 0.34152 0.34245 0.34271 0.34349 0.35003 Eigenvalues --- 0.35644 0.36273 0.36735 0.38431 0.38761 Eigenvalues --- 0.44394 0.50313 0.53031 0.56229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.88031420D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28682 -1.75552 0.14040 0.52891 -0.20061 Iteration 1 RMS(Cart)= 0.01287198 RMS(Int)= 0.00014953 Iteration 2 RMS(Cart)= 0.00016217 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00004 0.00016 0.00001 0.00017 2.05908 R2 2.05704 0.00004 0.00009 0.00006 0.00015 2.05719 R3 2.05674 0.00004 0.00004 0.00006 0.00010 2.05684 R4 2.86807 -0.00005 -0.00022 -0.00014 -0.00036 2.86772 R5 2.06505 0.00002 0.00005 0.00001 0.00005 2.06511 R6 2.90092 0.00010 0.00119 0.00018 0.00136 2.90228 R7 2.69253 0.00013 0.00044 -0.00003 0.00040 2.69294 R8 2.06370 0.00004 -0.00004 -0.00002 -0.00006 2.06364 R9 2.81334 0.00001 -0.00043 0.00018 -0.00025 2.81310 R10 2.72346 -0.00006 -0.00046 -0.00023 -0.00068 2.72277 R11 2.04059 0.00004 -0.00010 -0.00004 -0.00014 2.04045 R12 2.80593 0.00002 0.00010 -0.00003 0.00007 2.80600 R13 2.07127 0.00004 0.00068 0.00026 0.00094 2.07222 R14 2.06861 0.00004 -0.00043 -0.00018 -0.00061 2.06800 R15 2.05507 0.00004 0.00006 0.00006 0.00012 2.05519 R16 2.69012 0.00008 -0.00003 0.00004 0.00001 2.69013 R17 1.83042 0.00008 0.00016 0.00005 0.00021 1.83063 R18 2.70127 0.00001 -0.00066 0.00007 -0.00059 2.70068 R19 1.82317 0.00012 0.00026 -0.00003 0.00023 1.82340 A1 1.89284 -0.00003 0.00004 0.00002 0.00006 1.89290 A2 1.89894 0.00001 0.00003 -0.00008 -0.00005 1.89889 A3 1.92984 -0.00001 -0.00043 -0.00011 -0.00053 1.92930 A4 1.89439 -0.00002 -0.00001 -0.00005 -0.00006 1.89433 A5 1.93003 0.00009 0.00029 0.00052 0.00081 1.93084 A6 1.91706 -0.00005 0.00008 -0.00030 -0.00022 1.91683 A7 1.92845 -0.00001 0.00007 -0.00008 0.00000 1.92844 A8 1.96014 0.00001 0.00016 -0.00018 -0.00002 1.96012 A9 1.95270 0.00001 0.00029 -0.00008 0.00021 1.95291 A10 1.89115 0.00000 -0.00064 0.00012 -0.00053 1.89062 A11 1.76286 0.00001 0.00020 0.00000 0.00021 1.76307 A12 1.95788 -0.00002 -0.00013 0.00025 0.00012 1.95800 A13 1.91516 -0.00001 0.00008 -0.00016 -0.00009 1.91507 A14 1.96992 -0.00006 -0.00220 -0.00047 -0.00267 1.96725 A15 1.94915 0.00002 -0.00061 0.00026 -0.00035 1.94880 A16 1.91556 0.00002 0.00065 0.00008 0.00072 1.91628 A17 1.88153 0.00001 0.00068 0.00000 0.00068 1.88221 A18 1.82907 0.00002 0.00158 0.00034 0.00192 1.83098 A19 2.05156 0.00002 0.00250 0.00058 0.00302 2.05458 A20 2.13166 -0.00002 -0.00138 -0.00017 -0.00161 2.13004 A21 2.08842 0.00000 0.00120 0.00028 0.00141 2.08983 A22 1.95584 -0.00001 -0.00079 -0.00040 -0.00119 1.95466 A23 1.94297 -0.00001 0.00062 0.00018 0.00080 1.94376 A24 1.94303 0.00001 0.00024 0.00001 0.00025 1.94328 A25 1.85479 0.00001 -0.00004 0.00029 0.00025 1.85503 A26 1.87580 0.00000 -0.00093 -0.00038 -0.00132 1.87448 A27 1.88723 0.00000 0.00090 0.00032 0.00122 1.88845 A28 1.91160 -0.00014 -0.00013 -0.00047 -0.00060 1.91100 A29 1.76466 -0.00006 -0.00008 -0.00021 -0.00028 1.76438 A30 1.91983 0.00003 -0.00033 -0.00002 -0.00035 1.91948 A31 1.76420 -0.00007 0.00028 -0.00012 0.00016 1.76436 D1 -1.05661 0.00004 0.00305 0.00483 0.00788 -1.04872 D2 1.05718 0.00004 0.00239 0.00480 0.00720 1.06438 D3 -3.00609 0.00003 0.00260 0.00492 0.00752 -2.99857 D4 3.12981 0.00003 0.00309 0.00454 0.00763 3.13744 D5 -1.03959 0.00003 0.00243 0.00450 0.00694 -1.03265 D6 1.18033 0.00001 0.00264 0.00462 0.00726 1.18759 D7 1.03936 0.00002 0.00287 0.00447 0.00734 1.04670 D8 -3.13003 0.00002 0.00221 0.00444 0.00665 -3.12338 D9 -0.91012 0.00001 0.00242 0.00456 0.00697 -0.90315 D10 1.03557 0.00000 0.00091 -0.00052 0.00040 1.03597 D11 -1.10679 0.00002 0.00156 -0.00017 0.00139 -1.10541 D12 3.12089 0.00003 0.00143 -0.00046 0.00097 3.12186 D13 -3.11255 -0.00001 0.00067 -0.00065 0.00001 -3.11254 D14 1.02827 0.00001 0.00131 -0.00031 0.00100 1.02928 D15 -1.02723 0.00002 0.00118 -0.00060 0.00059 -1.02664 D16 -1.18158 0.00000 0.00048 -0.00046 0.00003 -1.18155 D17 2.95925 0.00002 0.00113 -0.00011 0.00102 2.96026 D18 0.90374 0.00003 0.00100 -0.00040 0.00060 0.90434 D19 -1.08914 0.00003 -0.00003 0.00028 0.00025 -1.08888 D20 -3.14066 0.00003 -0.00035 0.00040 0.00005 -3.14061 D21 1.13199 0.00003 0.00033 0.00017 0.00050 1.13249 D22 2.46999 -0.00003 -0.03050 -0.00695 -0.03746 2.43253 D23 -0.83504 -0.00002 -0.01414 -0.00202 -0.01615 -0.85119 D24 0.32785 0.00001 -0.02954 -0.00647 -0.03602 0.29183 D25 -2.97718 0.00002 -0.01318 -0.00154 -0.01471 -2.99189 D26 -1.68843 -0.00002 -0.03146 -0.00668 -0.03815 -1.72658 D27 1.28973 -0.00002 -0.01510 -0.00175 -0.01684 1.27289 D28 -1.32123 -0.00002 0.00095 -0.00079 0.00015 -1.32108 D29 0.78385 -0.00001 0.00111 -0.00083 0.00028 0.78413 D30 2.82364 0.00003 0.00295 -0.00058 0.00237 2.82601 D31 1.20129 0.00000 0.02162 0.01042 0.03204 1.23333 D32 -0.87329 0.00000 0.02177 0.01020 0.03198 -0.84131 D33 -2.98046 0.00000 0.02004 0.00966 0.02971 -2.95075 D34 -2.10709 0.00001 0.03843 0.01548 0.05390 -2.05319 D35 2.10151 0.00001 0.03858 0.01526 0.05384 2.15536 D36 -0.00566 0.00000 0.03685 0.01472 0.05157 0.04592 D37 -1.55366 0.00002 -0.00093 -0.00071 -0.00163 -1.55530 D38 1.70821 0.00000 -0.00340 0.00419 0.00079 1.70900 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.077445 0.001800 NO RMS Displacement 0.012874 0.001200 NO Predicted change in Energy=-1.957209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964164 2.435819 0.343564 2 6 0 -0.078537 2.159521 0.189609 3 1 0 -0.590399 2.197215 1.149642 4 1 0 -0.539218 2.886288 -0.476927 5 6 0 -0.177801 0.771206 -0.415060 6 1 0 0.333068 0.737001 -1.380497 7 6 0 0.434030 -0.305412 0.493404 8 1 0 -0.080781 -0.311124 1.456457 9 6 0 1.895571 -0.117015 0.704156 10 1 0 2.286325 -0.289417 1.695855 11 6 0 2.830389 0.118974 -0.425122 12 1 0 2.697252 1.113482 -0.867492 13 1 0 2.668800 -0.600645 -1.233585 14 1 0 3.866566 0.041976 -0.103891 15 8 0 -1.512244 0.454195 -0.801721 16 8 0 -2.351792 0.450723 0.347914 17 1 0 -2.268328 -0.470138 0.636849 18 8 0 0.308957 -1.620484 -0.081863 19 8 0 -1.035104 -2.086918 0.053678 20 1 0 -1.393529 -1.875779 -0.816948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089618 0.000000 3 H 1.767304 1.088618 0.000000 4 H 1.770956 1.088433 1.767249 0.000000 5 C 2.156510 1.517530 2.156857 2.146630 0.000000 6 H 2.501330 2.158290 3.063760 2.489328 1.092807 7 C 2.796041 2.535924 2.782669 3.475011 1.535823 8 H 3.142632 2.776507 2.577908 3.764515 2.164122 9 C 2.741261 3.056874 3.425517 4.042646 2.518026 10 H 3.317185 3.722721 3.841514 4.773864 3.413620 11 C 3.072694 3.606047 4.301251 4.360615 3.078103 12 H 2.493757 3.149073 4.006489 3.710811 2.930491 13 H 3.822735 4.146306 4.912247 4.798188 3.264215 14 H 3.788752 4.487090 5.106950 5.257395 4.121348 15 O 3.372108 2.438522 2.774119 2.639573 1.425041 16 O 3.864737 2.848287 2.606819 3.146071 2.326172 17 H 4.356560 3.451133 3.192676 3.936485 2.649103 18 O 4.130845 3.809499 4.110994 4.602876 2.463358 19 O 4.953409 4.354967 4.444400 5.025954 3.020522 20 H 5.049295 4.361881 4.593667 4.850025 2.940414 6 7 8 9 10 6 H 0.000000 7 C 2.146701 0.000000 8 H 3.052563 1.092031 0.000000 9 C 2.741630 1.488627 2.123581 0.000000 10 H 3.785854 2.208425 2.379280 1.079758 0.000000 11 C 2.744323 2.601217 3.492883 1.484872 2.227405 12 H 2.448321 2.997912 3.892005 2.151022 2.950887 13 H 2.695649 2.839692 3.857505 2.141641 2.970651 14 H 3.820784 3.501392 4.259215 2.136128 2.417864 15 O 1.954518 2.458116 2.781037 3.769237 4.606515 16 O 3.205907 2.890279 2.639464 4.299921 4.886398 17 H 3.506299 2.711171 2.341454 4.179387 4.679639 18 O 2.691611 1.440829 2.057364 2.322840 2.973550 19 O 3.450112 2.350633 2.456006 3.590611 4.118209 20 H 3.182035 2.742817 3.056112 4.028049 4.729910 11 12 13 14 15 11 C 0.000000 12 H 1.096569 0.000000 13 H 1.094338 1.753017 0.000000 14 H 1.087558 1.760258 1.767432 0.000000 15 O 4.371803 4.261319 4.333627 5.439531 0.000000 16 O 5.250013 5.235389 5.367761 6.248134 1.423557 17 H 5.241350 5.424747 5.281173 6.200636 1.869636 18 O 3.082394 3.714261 2.816983 3.926937 2.852940 19 O 4.476298 5.002159 4.193442 5.346343 2.723348 20 H 4.687648 5.066826 4.278092 5.644009 2.333046 16 17 18 19 20 16 O 0.000000 17 H 0.968728 0.000000 18 O 3.399146 2.912429 0.000000 19 O 2.873997 2.115397 1.429137 0.000000 20 H 2.772685 2.203320 1.871894 0.964902 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.018113 2.416251 0.379021 2 6 0 -0.032603 2.167966 0.231985 3 1 0 -0.532871 2.200405 1.198302 4 1 0 -0.482786 2.917662 -0.416071 5 6 0 -0.172112 0.793724 -0.396418 6 1 0 0.327190 0.764895 -1.368063 7 6 0 0.423331 -0.313721 0.485493 8 1 0 -0.080904 -0.324652 1.454080 9 6 0 1.891228 -0.164408 0.682965 10 1 0 2.288509 -0.364253 1.666889 11 6 0 2.819088 0.069634 -0.452441 12 1 0 2.705276 1.074976 -0.875286 13 1 0 2.631264 -0.630994 -1.271841 14 1 0 3.856544 -0.038117 -0.144455 15 8 0 -1.517998 0.516014 -0.773521 16 8 0 -2.344760 0.511720 0.385340 17 1 0 -2.280496 -0.416009 0.656677 18 8 0 0.260122 -1.614670 -0.111903 19 8 0 -1.093293 -2.051047 0.030496 20 1 0 -1.455993 -1.815473 -0.832053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587895 1.3775155 0.9410795 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4369389174 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4242008635 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001281 -0.000033 -0.001614 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837294917 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011882 0.000026593 -0.000029815 2 6 0.000032059 -0.000040408 0.000051382 3 1 0.000029088 0.000026110 0.000007150 4 1 -0.000024786 -0.000005712 -0.000003863 5 6 -0.000036503 -0.000037727 0.000009931 6 1 0.000045002 0.000024452 0.000003626 7 6 -0.000098038 -0.000024757 -0.000003706 8 1 -0.000008185 0.000020054 0.000002724 9 6 -0.000014821 -0.000020138 -0.000077441 10 1 0.000002596 0.000003156 0.000016569 11 6 -0.000022575 0.000019041 -0.000035394 12 1 0.000005092 0.000004755 0.000021316 13 1 0.000012941 -0.000003226 0.000030332 14 1 0.000028534 -0.000009369 0.000007606 15 8 0.000051858 -0.000024699 -0.000087806 16 8 -0.000065226 -0.000021117 0.000075800 17 1 0.000020102 0.000052323 -0.000003427 18 8 0.000137116 0.000054249 0.000003535 19 8 -0.000107354 -0.000067078 0.000003644 20 1 0.000024982 0.000023498 0.000007837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137116 RMS 0.000040972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094018 RMS 0.000025801 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -3.53D-06 DEPred=-1.96D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.9170D-01 3.8933D-01 Trust test= 1.80D+00 RLast= 1.30D-01 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00016 0.00150 0.00295 0.00699 0.00947 Eigenvalues --- 0.01127 0.01763 0.02476 0.03936 0.04604 Eigenvalues --- 0.04823 0.05418 0.05652 0.05710 0.07106 Eigenvalues --- 0.07204 0.07434 0.07748 0.08952 0.15673 Eigenvalues --- 0.15753 0.15966 0.16015 0.16028 0.16061 Eigenvalues --- 0.16116 0.16943 0.17562 0.18285 0.20259 Eigenvalues --- 0.21247 0.22948 0.24350 0.27989 0.29952 Eigenvalues --- 0.31163 0.33047 0.33373 0.33915 0.34081 Eigenvalues --- 0.34145 0.34253 0.34280 0.34361 0.35004 Eigenvalues --- 0.35463 0.35706 0.36598 0.38273 0.39058 Eigenvalues --- 0.44688 0.50471 0.53367 0.57770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.74167207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39083 -0.23900 -0.49276 0.18228 0.15865 Iteration 1 RMS(Cart)= 0.00453822 RMS(Int)= 0.00002044 Iteration 2 RMS(Cart)= 0.00001787 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 -0.00001 0.00009 -0.00007 0.00002 2.05910 R2 2.05719 -0.00001 0.00008 -0.00005 0.00003 2.05722 R3 2.05684 0.00001 0.00008 -0.00001 0.00007 2.05691 R4 2.86772 0.00002 -0.00019 0.00011 -0.00009 2.86763 R5 2.06511 0.00002 0.00004 0.00002 0.00006 2.06517 R6 2.90228 -0.00003 0.00051 -0.00021 0.00030 2.90258 R7 2.69294 0.00000 0.00040 -0.00015 0.00024 2.69318 R8 2.06364 0.00001 0.00007 -0.00005 0.00002 2.06366 R9 2.81310 0.00000 -0.00005 -0.00003 -0.00009 2.81301 R10 2.72277 -0.00002 -0.00038 -0.00002 -0.00039 2.72238 R11 2.04045 0.00002 0.00003 -0.00001 0.00003 2.04047 R12 2.80600 0.00000 0.00009 -0.00009 0.00000 2.80600 R13 2.07222 0.00000 0.00026 -0.00006 0.00021 2.07242 R14 2.06800 -0.00002 -0.00004 -0.00018 -0.00022 2.06778 R15 2.05519 0.00003 0.00005 0.00012 0.00017 2.05536 R16 2.69013 0.00009 0.00015 0.00015 0.00030 2.69043 R17 1.83063 -0.00005 0.00012 -0.00013 -0.00001 1.83063 R18 2.70068 0.00009 -0.00015 0.00022 0.00007 2.70075 R19 1.82340 -0.00001 0.00019 -0.00010 0.00010 1.82350 A1 1.89290 -0.00002 -0.00006 0.00005 -0.00001 1.89289 A2 1.89889 -0.00001 -0.00009 -0.00011 -0.00020 1.89869 A3 1.92930 0.00002 -0.00015 0.00004 -0.00012 1.92919 A4 1.89433 -0.00001 -0.00010 -0.00002 -0.00012 1.89421 A5 1.93084 0.00005 0.00068 0.00018 0.00086 1.93170 A6 1.91683 -0.00003 -0.00029 -0.00013 -0.00042 1.91641 A7 1.92844 -0.00003 0.00000 -0.00033 -0.00034 1.92811 A8 1.96012 0.00001 0.00007 -0.00001 0.00007 1.96019 A9 1.95291 0.00001 0.00016 0.00013 0.00029 1.95320 A10 1.89062 0.00000 -0.00010 0.00000 -0.00011 1.89051 A11 1.76307 0.00002 0.00012 0.00011 0.00023 1.76330 A12 1.95800 -0.00002 -0.00025 0.00010 -0.00016 1.95784 A13 1.91507 -0.00002 -0.00023 0.00005 -0.00019 1.91489 A14 1.96725 0.00000 -0.00076 -0.00011 -0.00087 1.96639 A15 1.94880 0.00003 -0.00011 0.00009 -0.00002 1.94878 A16 1.91628 0.00001 0.00023 -0.00006 0.00017 1.91646 A17 1.88221 0.00002 0.00036 0.00010 0.00046 1.88267 A18 1.83098 -0.00004 0.00059 -0.00007 0.00053 1.83151 A19 2.05458 -0.00003 0.00054 0.00008 0.00068 2.05525 A20 2.13004 0.00006 -0.00052 0.00043 -0.00003 2.13002 A21 2.08983 -0.00003 0.00026 -0.00019 0.00013 2.08996 A22 1.95466 -0.00001 -0.00026 -0.00004 -0.00030 1.95436 A23 1.94376 -0.00001 0.00010 0.00004 0.00013 1.94390 A24 1.94328 0.00000 0.00012 -0.00015 -0.00003 1.94326 A25 1.85503 0.00002 -0.00003 0.00045 0.00042 1.85545 A26 1.87448 0.00000 -0.00024 -0.00008 -0.00032 1.87416 A27 1.88845 -0.00001 0.00031 -0.00021 0.00010 1.88855 A28 1.91100 -0.00005 -0.00036 0.00018 -0.00018 1.91082 A29 1.76438 -0.00001 -0.00015 0.00024 0.00009 1.76446 A30 1.91948 0.00003 -0.00014 -0.00004 -0.00018 1.91930 A31 1.76436 -0.00005 -0.00009 -0.00002 -0.00010 1.76426 D1 -1.04872 0.00003 0.00721 0.00204 0.00925 -1.03948 D2 1.06438 0.00003 0.00713 0.00179 0.00892 1.07330 D3 -2.99857 0.00002 0.00697 0.00203 0.00900 -2.98957 D4 3.13744 0.00002 0.00694 0.00184 0.00878 -3.13697 D5 -1.03265 0.00001 0.00686 0.00160 0.00845 -1.02420 D6 1.18759 0.00000 0.00670 0.00183 0.00853 1.19612 D7 1.04670 0.00002 0.00682 0.00184 0.00866 1.05536 D8 -3.12338 0.00001 0.00673 0.00160 0.00833 -3.11505 D9 -0.90315 0.00001 0.00658 0.00183 0.00841 -0.89474 D10 1.03597 0.00001 0.00011 0.00034 0.00045 1.03642 D11 -1.10541 0.00001 0.00051 0.00046 0.00097 -1.10444 D12 3.12186 0.00004 0.00034 0.00055 0.00089 3.12275 D13 -3.11254 -0.00001 0.00009 -0.00009 0.00000 -3.11254 D14 1.02928 -0.00001 0.00049 0.00003 0.00051 1.02979 D15 -1.02664 0.00002 0.00031 0.00013 0.00044 -1.02621 D16 -1.18155 0.00000 0.00005 0.00008 0.00013 -1.18142 D17 2.96026 0.00000 0.00045 0.00020 0.00065 2.96091 D18 0.90434 0.00003 0.00027 0.00030 0.00057 0.90491 D19 -1.08888 0.00002 0.00101 0.00005 0.00106 -1.08783 D20 -3.14061 0.00004 0.00088 0.00032 0.00120 -3.13941 D21 1.13249 0.00003 0.00103 0.00023 0.00126 1.13375 D22 2.43253 -0.00001 -0.00769 -0.00383 -0.01151 2.42101 D23 -0.85119 -0.00001 -0.00380 -0.00125 -0.00505 -0.85625 D24 0.29183 0.00001 -0.00704 -0.00377 -0.01080 0.28104 D25 -2.99189 0.00001 -0.00314 -0.00119 -0.00434 -2.99623 D26 -1.72658 0.00000 -0.00787 -0.00382 -0.01169 -1.73826 D27 1.27289 0.00001 -0.00398 -0.00124 -0.00523 1.26766 D28 -1.32108 0.00000 -0.00005 0.00032 0.00027 -1.32081 D29 0.78413 0.00001 -0.00017 0.00050 0.00032 0.78445 D30 2.82601 0.00001 0.00055 0.00044 0.00099 2.82700 D31 1.23333 0.00001 0.00718 -0.00060 0.00658 1.23991 D32 -0.84131 -0.00001 0.00732 -0.00117 0.00615 -0.83516 D33 -2.95075 0.00000 0.00678 -0.00083 0.00595 -2.94481 D34 -2.05319 0.00001 0.01115 0.00206 0.01321 -2.03998 D35 2.15536 -0.00001 0.01130 0.00149 0.01278 2.16814 D36 0.04592 0.00001 0.01075 0.00183 0.01258 0.05849 D37 -1.55530 0.00005 -0.00066 0.00115 0.00049 -1.55480 D38 1.70900 -0.00003 -0.00145 -0.00255 -0.00400 1.70500 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022515 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-6.073271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.963726 2.439076 0.336314 2 6 0 -0.079173 2.159104 0.190479 3 1 0 -0.583630 2.194863 1.154515 4 1 0 -0.547526 2.884605 -0.472137 5 6 0 -0.178044 0.771109 -0.414875 6 1 0 0.333346 0.737766 -1.380105 7 6 0 0.433952 -0.306008 0.493155 8 1 0 -0.081402 -0.312518 1.455924 9 6 0 1.895106 -0.115645 0.704495 10 1 0 2.284751 -0.277503 1.698419 11 6 0 2.830791 0.116317 -0.424898 12 1 0 2.701589 1.111529 -0.867123 13 1 0 2.666460 -0.602771 -1.233122 14 1 0 3.866752 0.035535 -0.103594 15 8 0 -1.512341 0.453629 -0.802129 16 8 0 -2.352412 0.450702 0.347320 17 1 0 -2.268605 -0.469843 0.637152 18 8 0 0.310261 -1.620444 -0.083344 19 8 0 -1.033747 -2.087609 0.050574 20 1 0 -1.392465 -1.872425 -0.818997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089628 0.000000 3 H 1.767315 1.088633 0.000000 4 H 1.770867 1.088470 1.767213 0.000000 5 C 2.156395 1.517485 2.157444 2.146313 0.000000 6 H 2.497584 2.158033 3.064029 2.491838 1.092840 7 C 2.800133 2.536076 2.779789 3.474924 1.535981 8 H 3.149140 2.776737 2.574886 3.762483 2.164134 9 C 2.744016 3.055564 3.418348 4.043812 2.517394 10 H 3.313644 3.714710 3.825708 4.767812 3.410420 11 C 3.075806 3.608262 4.298043 4.367914 3.079276 12 H 2.496160 3.154136 4.006658 3.722441 2.934741 13 H 3.822991 4.146455 4.908223 4.803185 3.263169 14 H 3.794481 4.490695 5.104061 5.266770 4.122905 15 O 3.371789 2.438829 2.779002 2.636172 1.425169 16 O 3.866590 2.847956 2.611944 3.138950 2.326258 17 H 4.358931 3.450289 3.194913 3.930007 2.648994 18 O 4.133138 3.809412 4.109490 4.602437 2.463307 19 O 4.956049 4.354923 4.445319 5.023201 3.020122 20 H 5.047318 4.358555 4.592581 4.843920 2.937074 6 7 8 9 10 6 H 0.000000 7 C 2.146785 0.000000 8 H 3.052568 1.092042 0.000000 9 C 2.740979 1.488581 2.123673 0.000000 10 H 3.783658 2.208831 2.378805 1.079771 0.000000 11 C 2.745150 2.601156 3.493173 1.484871 2.227494 12 H 2.451821 3.000324 3.894804 2.150897 2.947062 13 H 2.694821 2.837638 3.855640 2.141644 2.974128 14 H 3.821985 3.500982 4.259244 2.136177 2.418258 15 O 1.954828 2.458224 2.780893 3.768910 4.604911 16 O 3.206197 2.890969 2.639884 4.299968 4.884571 17 H 3.506821 2.711345 2.340725 4.179292 4.679352 18 O 2.691334 1.440623 2.057527 2.323111 2.979393 19 O 3.449425 2.350345 2.456200 3.590882 4.123628 20 H 3.179051 2.740658 3.054089 4.026838 4.733189 11 12 13 14 15 11 C 0.000000 12 H 1.096678 0.000000 13 H 1.094220 1.753286 0.000000 14 H 1.087648 1.760211 1.767476 0.000000 15 O 4.372514 4.265474 4.331756 5.440349 0.000000 16 O 5.251069 5.239704 5.366253 6.249295 1.423714 17 H 5.241695 5.428298 5.279248 6.200542 1.869831 18 O 3.079946 3.714356 2.812351 3.923176 2.853123 19 O 4.474149 5.002938 4.188574 5.342884 2.722874 20 H 4.684688 5.066318 4.272984 5.640167 2.329202 16 17 18 19 20 16 O 0.000000 17 H 0.968726 0.000000 18 O 3.400727 2.914369 0.000000 19 O 2.875753 2.118044 1.429173 0.000000 20 H 2.771049 2.203458 1.871886 0.964954 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014843 2.421607 0.368778 2 6 0 -0.035815 2.168094 0.230435 3 1 0 -0.528441 2.199059 1.200735 4 1 0 -0.494716 2.915245 -0.414500 5 6 0 -0.173502 0.793178 -0.396788 6 1 0 0.326097 0.764490 -1.368322 7 6 0 0.423638 -0.312891 0.485976 8 1 0 -0.080872 -0.323907 1.454432 9 6 0 1.891080 -0.159635 0.683453 10 1 0 2.288037 -0.347181 1.669941 11 6 0 2.819112 0.069941 -0.452721 12 1 0 2.707956 1.075198 -0.876758 13 1 0 2.629148 -0.631403 -1.270857 14 1 0 3.856480 -0.039965 -0.144880 15 8 0 -1.519042 0.512931 -0.773737 16 8 0 -2.345979 0.509768 0.385197 17 1 0 -2.280191 -0.417231 0.658644 18 8 0 0.263162 -1.614199 -0.110882 19 8 0 -1.089682 -2.052674 0.030851 20 1 0 -1.453092 -1.814638 -0.830781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0589321 1.3772864 0.9410763 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4266057849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4138664988 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 -0.000037 -0.000632 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837295989 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019045 0.000004639 -0.000012555 2 6 0.000015609 0.000018399 0.000034256 3 1 0.000010692 0.000008016 -0.000009134 4 1 -0.000002838 -0.000008164 0.000004863 5 6 -0.000078269 -0.000107124 0.000004523 6 1 0.000004034 0.000010562 0.000003018 7 6 -0.000055345 0.000073755 -0.000028597 8 1 0.000006479 -0.000005149 -0.000010417 9 6 0.000030361 -0.000008059 0.000000415 10 1 -0.000010971 -0.000008176 -0.000005874 11 6 0.000008219 0.000010955 -0.000011170 12 1 0.000009239 -0.000015860 0.000006529 13 1 0.000004264 0.000010826 0.000008036 14 1 -0.000019022 -0.000000089 -0.000000221 15 8 0.000064895 0.000027415 -0.000005180 16 8 0.000011774 -0.000044806 0.000014993 17 1 0.000002412 0.000049993 -0.000013871 18 8 0.000065906 0.000011166 0.000023849 19 8 -0.000067559 -0.000007217 -0.000042411 20 1 0.000019165 -0.000021084 0.000038948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107124 RMS 0.000030609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081573 RMS 0.000018806 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.07D-06 DEPred=-6.07D-07 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 7.9170D-01 1.2661D-01 Trust test= 1.76D+00 RLast= 4.22D-02 DXMaxT set to 4.71D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00014 0.00160 0.00216 0.00701 0.00946 Eigenvalues --- 0.01137 0.01810 0.02479 0.03931 0.04605 Eigenvalues --- 0.04833 0.05466 0.05611 0.05709 0.07105 Eigenvalues --- 0.07175 0.07398 0.07732 0.08999 0.15625 Eigenvalues --- 0.15786 0.15957 0.16019 0.16033 0.16058 Eigenvalues --- 0.16122 0.16727 0.17308 0.18234 0.20454 Eigenvalues --- 0.21205 0.22732 0.24287 0.28414 0.29950 Eigenvalues --- 0.31108 0.33046 0.33387 0.33912 0.34087 Eigenvalues --- 0.34159 0.34252 0.34286 0.34349 0.35012 Eigenvalues --- 0.35115 0.35714 0.36626 0.38364 0.39453 Eigenvalues --- 0.45058 0.50456 0.53053 0.59595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.22609414D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96274 0.25618 -0.59723 0.34642 0.03189 Iteration 1 RMS(Cart)= 0.00184344 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00002 -0.00004 -0.00002 -0.00005 2.05904 R2 2.05722 -0.00001 -0.00001 -0.00003 -0.00003 2.05719 R3 2.05691 -0.00001 0.00001 -0.00001 -0.00001 2.05690 R4 2.86763 0.00003 -0.00001 0.00013 0.00012 2.86775 R5 2.06517 0.00000 0.00000 0.00001 0.00001 2.06518 R6 2.90258 -0.00005 -0.00021 -0.00010 -0.00030 2.90228 R7 2.69318 -0.00008 -0.00002 -0.00015 -0.00017 2.69301 R8 2.06366 -0.00001 0.00003 -0.00002 0.00001 2.06368 R9 2.81301 0.00002 0.00014 -0.00005 0.00009 2.81310 R10 2.72238 0.00001 0.00000 -0.00001 0.00000 2.72238 R11 2.04047 -0.00001 0.00003 -0.00001 0.00002 2.04049 R12 2.80600 0.00000 0.00001 0.00001 0.00002 2.80601 R13 2.07242 -0.00002 -0.00011 -0.00002 -0.00013 2.07230 R14 2.06778 -0.00001 0.00009 -0.00004 0.00005 2.06783 R15 2.05536 -0.00002 -0.00001 -0.00003 -0.00004 2.05532 R16 2.69043 -0.00001 0.00008 -0.00005 0.00004 2.69046 R17 1.83063 -0.00005 -0.00005 -0.00003 -0.00008 1.83055 R18 2.70075 0.00006 0.00022 0.00002 0.00024 2.70098 R19 1.82350 -0.00005 -0.00003 -0.00005 -0.00007 1.82342 A1 1.89289 -0.00001 -0.00003 0.00001 -0.00002 1.89287 A2 1.89869 0.00000 -0.00006 -0.00002 -0.00009 1.89860 A3 1.92919 0.00001 0.00010 0.00001 0.00011 1.92930 A4 1.89421 0.00000 -0.00004 -0.00002 -0.00006 1.89415 A5 1.93170 0.00002 0.00019 0.00004 0.00023 1.93192 A6 1.91641 -0.00001 -0.00016 -0.00002 -0.00018 1.91623 A7 1.92811 0.00000 -0.00003 -0.00012 -0.00016 1.92795 A8 1.96019 -0.00002 -0.00003 -0.00009 -0.00011 1.96008 A9 1.95320 0.00000 -0.00007 0.00008 0.00002 1.95322 A10 1.89051 0.00001 0.00020 -0.00001 0.00019 1.89071 A11 1.76330 0.00000 -0.00002 0.00006 0.00003 1.76333 A12 1.95784 0.00002 -0.00005 0.00009 0.00004 1.95788 A13 1.91489 -0.00001 -0.00012 0.00008 -0.00004 1.91485 A14 1.96639 0.00002 0.00042 -0.00005 0.00038 1.96676 A15 1.94878 0.00003 0.00021 0.00005 0.00027 1.94905 A16 1.91646 0.00000 -0.00009 -0.00001 -0.00010 1.91636 A17 1.88267 0.00000 -0.00011 0.00001 -0.00010 1.88257 A18 1.83151 -0.00004 -0.00035 -0.00009 -0.00044 1.83107 A19 2.05525 -0.00002 -0.00058 0.00000 -0.00052 2.05474 A20 2.13002 0.00002 0.00024 -0.00001 0.00029 2.13031 A21 2.08996 0.00000 -0.00026 0.00006 -0.00014 2.08982 A22 1.95436 0.00001 0.00014 0.00003 0.00017 1.95454 A23 1.94390 0.00001 -0.00016 0.00009 -0.00007 1.94383 A24 1.94326 -0.00001 -0.00002 -0.00007 -0.00009 1.94317 A25 1.85545 0.00000 0.00001 -0.00001 0.00000 1.85545 A26 1.87416 0.00000 0.00016 -0.00004 0.00013 1.87429 A27 1.88855 0.00000 -0.00013 0.00000 -0.00014 1.88842 A28 1.91082 -0.00004 -0.00018 0.00004 -0.00013 1.91069 A29 1.76446 0.00000 -0.00006 -0.00001 -0.00007 1.76440 A30 1.91930 0.00004 0.00006 -0.00001 0.00005 1.91935 A31 1.76426 0.00000 -0.00014 0.00005 -0.00009 1.76417 D1 -1.03948 0.00001 0.00191 0.00058 0.00249 -1.03699 D2 1.07330 0.00001 0.00214 0.00042 0.00255 1.07585 D3 -2.98957 0.00001 0.00200 0.00053 0.00253 -2.98704 D4 -3.13697 0.00000 0.00177 0.00053 0.00229 -3.13467 D5 -1.02420 0.00000 0.00199 0.00037 0.00236 -1.02184 D6 1.19612 0.00001 0.00185 0.00049 0.00233 1.19846 D7 1.05536 0.00000 0.00180 0.00054 0.00234 1.05770 D8 -3.11505 0.00000 0.00202 0.00038 0.00240 -3.11265 D9 -0.89474 0.00001 0.00188 0.00050 0.00238 -0.89236 D10 1.03642 0.00000 -0.00020 -0.00017 -0.00037 1.03605 D11 -1.10444 0.00000 -0.00030 -0.00018 -0.00048 -1.10492 D12 3.12275 0.00001 -0.00028 -0.00008 -0.00036 3.12239 D13 -3.11254 0.00000 -0.00011 -0.00039 -0.00051 -3.11304 D14 1.02979 -0.00001 -0.00021 -0.00040 -0.00062 1.02918 D15 -1.02621 0.00000 -0.00019 -0.00030 -0.00049 -1.02670 D16 -1.18142 0.00000 -0.00005 -0.00029 -0.00034 -1.18176 D17 2.96091 0.00000 -0.00015 -0.00030 -0.00045 2.96046 D18 0.90491 0.00001 -0.00013 -0.00019 -0.00032 0.90459 D19 -1.08783 0.00000 0.00038 -0.00026 0.00012 -1.08771 D20 -3.13941 0.00001 0.00045 -0.00018 0.00027 -3.13914 D21 1.13375 -0.00001 0.00025 -0.00024 0.00001 1.13376 D22 2.42101 0.00000 0.00651 -0.00067 0.00584 2.42685 D23 -0.85625 -0.00001 0.00302 -0.00024 0.00278 -0.85347 D24 0.28104 0.00000 0.00642 -0.00073 0.00570 0.28673 D25 -2.99623 -0.00001 0.00294 -0.00030 0.00264 -2.99359 D26 -1.73826 0.00002 0.00677 -0.00069 0.00609 -1.73217 D27 1.26766 0.00002 0.00329 -0.00025 0.00303 1.27069 D28 -1.32081 0.00001 -0.00022 0.00035 0.00013 -1.32068 D29 0.78445 0.00001 -0.00031 0.00048 0.00018 0.78463 D30 2.82700 -0.00001 -0.00063 0.00043 -0.00020 2.82680 D31 1.23991 0.00001 -0.00319 0.00115 -0.00205 1.23787 D32 -0.83516 0.00000 -0.00319 0.00108 -0.00211 -0.83727 D33 -2.94481 0.00000 -0.00290 0.00107 -0.00183 -2.94663 D34 -2.03998 0.00000 -0.00679 0.00159 -0.00519 -2.04517 D35 2.16814 0.00000 -0.00679 0.00152 -0.00526 2.16288 D36 0.05849 0.00000 -0.00649 0.00151 -0.00498 0.05352 D37 -1.55480 0.00001 0.00009 0.00006 0.00015 -1.55465 D38 1.70500 0.00002 0.00053 0.00029 0.00082 1.70582 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011765 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-1.309223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964087 2.439972 0.333412 2 6 0 -0.078839 2.159050 0.189831 3 1 0 -0.581326 2.194766 1.154877 4 1 0 -0.549127 2.883999 -0.472014 5 6 0 -0.177911 0.770870 -0.415226 6 1 0 0.333613 0.737365 -1.380384 7 6 0 0.433692 -0.305920 0.493183 8 1 0 -0.081606 -0.311729 1.455995 9 6 0 1.895025 -0.116543 0.704511 10 1 0 2.284868 -0.283729 1.697487 11 6 0 2.830782 0.117671 -0.424367 12 1 0 2.700687 1.113082 -0.865717 13 1 0 2.667529 -0.600879 -1.233324 14 1 0 3.866688 0.037552 -0.102792 15 8 0 -1.512126 0.453561 -0.802570 16 8 0 -2.352257 0.451266 0.346860 17 1 0 -2.268530 -0.469127 0.637064 18 8 0 0.309645 -1.620739 -0.082362 19 8 0 -1.034616 -2.087496 0.051782 20 1 0 -1.392893 -1.873521 -0.818226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089600 0.000000 3 H 1.767267 1.088616 0.000000 4 H 1.770787 1.088467 1.767159 0.000000 5 C 2.156506 1.517548 2.157649 2.146239 0.000000 6 H 2.496690 2.157980 3.064095 2.492469 1.092844 7 C 2.801208 2.535899 2.778765 3.474640 1.535820 8 H 3.150480 2.776315 2.573502 3.761446 2.163970 9 C 2.745930 3.056036 3.417206 4.044916 2.517613 10 H 3.320197 3.718509 3.827850 4.772082 3.411893 11 C 3.074388 3.606988 4.295442 4.367909 3.078796 12 H 2.492855 3.151824 4.003056 3.721887 2.933663 13 H 3.821407 4.145493 4.906546 4.803212 3.263052 14 H 3.793018 4.489272 5.100994 5.266688 4.122396 15 O 3.371633 2.438823 2.780248 2.635083 1.425079 16 O 3.866946 2.847738 2.613213 3.136881 2.326092 17 H 4.359458 3.449939 3.195484 3.928086 2.648698 18 O 4.134069 3.809437 4.108853 4.602389 2.463392 19 O 4.957025 4.354965 4.445229 5.022532 3.020314 20 H 5.048548 4.359420 4.593771 4.844151 2.937923 6 7 8 9 10 6 H 0.000000 7 C 2.146791 0.000000 8 H 3.052548 1.092050 0.000000 9 C 2.741159 1.488629 2.123651 0.000000 10 H 3.784616 2.208550 2.378928 1.079782 0.000000 11 C 2.744784 2.601416 3.493158 1.484879 2.227422 12 H 2.451343 2.999907 3.893789 2.150974 2.948560 13 H 2.694381 2.838636 3.856655 2.141623 2.972653 14 H 3.821596 3.501231 4.259206 2.136104 2.417929 15 O 1.954780 2.458047 2.780859 3.768951 4.605545 16 O 3.206107 2.890719 2.639735 4.299968 4.885421 17 H 3.506690 2.710968 2.340526 4.179002 4.678922 18 O 2.691856 1.440621 2.057457 2.322757 2.976065 19 O 3.450071 2.350485 2.456297 3.590753 4.120789 20 H 3.180184 2.741091 3.054627 4.026922 4.730980 11 12 13 14 15 11 C 0.000000 12 H 1.096612 0.000000 13 H 1.094247 1.753253 0.000000 14 H 1.087626 1.760221 1.767393 0.000000 15 O 4.372266 4.264593 4.332079 5.440073 0.000000 16 O 5.250712 5.238377 5.366772 6.248890 1.423732 17 H 5.241561 5.427233 5.280189 6.200404 1.869772 18 O 3.081423 3.715441 2.815039 3.924652 2.853116 19 O 4.475577 5.003798 4.191349 5.344390 2.723033 20 H 4.686086 5.067489 4.275389 5.641563 2.330188 16 17 18 19 20 16 O 0.000000 17 H 0.968686 0.000000 18 O 3.400465 2.913893 0.000000 19 O 2.875511 2.117597 1.429299 0.000000 20 H 2.771721 2.203845 1.871905 0.964915 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.016533 2.421722 0.367456 2 6 0 -0.034289 2.167844 0.231272 3 1 0 -0.524821 2.198240 1.202631 4 1 0 -0.494822 2.915175 -0.412286 5 6 0 -0.172926 0.793270 -0.396644 6 1 0 0.326690 0.764876 -1.368182 7 6 0 0.423370 -0.313412 0.485641 8 1 0 -0.080972 -0.324185 1.454195 9 6 0 1.891065 -0.162021 0.683048 10 1 0 2.288089 -0.355798 1.668316 11 6 0 2.819227 0.070163 -0.452500 12 1 0 2.707649 1.075988 -0.874903 13 1 0 2.629912 -0.629964 -1.271864 14 1 0 3.856534 -0.039826 -0.144561 15 8 0 -1.518560 0.514140 -0.773748 16 8 0 -2.345426 0.511176 0.385260 17 1 0 -2.280145 -0.415908 0.658400 18 8 0 0.261831 -1.614594 -0.111200 19 8 0 -1.091458 -2.052090 0.030587 20 1 0 -1.454428 -1.814454 -0.831296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587945 1.3773616 0.9410384 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4253225633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4125819913 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 -0.000017 0.000289 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837296135 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001015 -0.000004054 -0.000004036 2 6 0.000004425 0.000015452 0.000010854 3 1 -0.000000387 -0.000000435 -0.000003163 4 1 -0.000000382 -0.000002852 0.000000565 5 6 -0.000042397 -0.000045021 -0.000012419 6 1 0.000001247 0.000003512 0.000002256 7 6 -0.000010270 0.000039888 -0.000009354 8 1 0.000005284 -0.000003889 -0.000005979 9 6 0.000013613 0.000000155 0.000016582 10 1 -0.000001369 0.000001470 -0.000005206 11 6 -0.000001261 -0.000003998 0.000003423 12 1 0.000001431 -0.000002649 -0.000000655 13 1 0.000000298 0.000006176 -0.000000027 14 1 -0.000007088 0.000002538 0.000001067 15 8 0.000033960 0.000017673 0.000010783 16 8 0.000001697 -0.000009460 -0.000005282 17 1 -0.000000929 0.000007063 -0.000002044 18 8 0.000012129 -0.000013082 0.000005046 19 8 -0.000012066 -0.000002963 -0.000015344 20 1 0.000003080 -0.000005524 0.000012933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045021 RMS 0.000012658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038167 RMS 0.000007110 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.47D-07 DEPred=-1.31D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.66D-02 DXMaxT set to 4.71D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00017 0.00167 0.00186 0.00702 0.00951 Eigenvalues --- 0.01161 0.01821 0.02491 0.03914 0.04577 Eigenvalues --- 0.04833 0.05448 0.05599 0.05709 0.07092 Eigenvalues --- 0.07120 0.07389 0.07709 0.08939 0.15659 Eigenvalues --- 0.15793 0.15906 0.16008 0.16021 0.16071 Eigenvalues --- 0.16134 0.16718 0.17164 0.18116 0.20355 Eigenvalues --- 0.21217 0.22366 0.24287 0.27968 0.29962 Eigenvalues --- 0.30880 0.33046 0.33371 0.33904 0.34080 Eigenvalues --- 0.34186 0.34247 0.34289 0.34364 0.35011 Eigenvalues --- 0.35604 0.36009 0.36661 0.38395 0.38484 Eigenvalues --- 0.44511 0.50161 0.52853 0.56849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.82733139D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12907 -0.15115 0.05657 -0.06131 0.02683 Iteration 1 RMS(Cart)= 0.00052586 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 -0.00001 0.00000 -0.00001 2.05904 R2 2.05719 0.00000 0.00000 0.00000 0.00000 2.05718 R3 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R4 2.86775 0.00001 0.00001 0.00004 0.00005 2.86780 R5 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R6 2.90228 -0.00001 -0.00003 -0.00004 -0.00007 2.90221 R7 2.69301 -0.00004 -0.00002 -0.00010 -0.00012 2.69289 R8 2.06368 -0.00001 0.00000 -0.00002 -0.00002 2.06366 R9 2.81310 0.00001 0.00002 0.00000 0.00002 2.81312 R10 2.72238 0.00002 -0.00001 0.00004 0.00004 2.72241 R11 2.04049 -0.00001 0.00000 -0.00002 -0.00002 2.04047 R12 2.80601 0.00000 0.00000 -0.00001 -0.00001 2.80601 R13 2.07230 0.00000 -0.00001 0.00003 0.00002 2.07231 R14 2.06783 0.00000 0.00000 -0.00003 -0.00002 2.06780 R15 2.05532 -0.00001 -0.00001 -0.00001 -0.00002 2.05529 R16 2.69046 0.00000 0.00000 -0.00001 -0.00001 2.69046 R17 1.83055 -0.00001 -0.00001 0.00000 -0.00001 1.83054 R18 2.70098 0.00001 0.00003 0.00001 0.00005 2.70103 R19 1.82342 -0.00001 -0.00001 -0.00001 -0.00002 1.82340 A1 1.89287 0.00000 0.00000 0.00002 0.00002 1.89289 A2 1.89860 0.00000 -0.00001 0.00001 0.00000 1.89860 A3 1.92930 -0.00001 0.00001 -0.00005 -0.00004 1.92926 A4 1.89415 0.00000 -0.00001 0.00001 0.00000 1.89415 A5 1.93192 0.00000 0.00004 0.00000 0.00004 1.93196 A6 1.91623 0.00000 -0.00003 0.00001 -0.00002 1.91621 A7 1.92795 0.00000 -0.00002 -0.00006 -0.00007 1.92788 A8 1.96008 -0.00002 -0.00002 -0.00008 -0.00010 1.95998 A9 1.95322 0.00000 0.00000 0.00003 0.00003 1.95325 A10 1.89071 0.00000 0.00003 -0.00001 0.00002 1.89073 A11 1.76333 0.00000 0.00000 0.00003 0.00003 1.76336 A12 1.95788 0.00002 0.00001 0.00009 0.00010 1.95798 A13 1.91485 0.00000 -0.00001 0.00004 0.00003 1.91488 A14 1.96676 0.00000 0.00004 -0.00006 -0.00002 1.96674 A15 1.94905 0.00001 0.00004 0.00004 0.00008 1.94913 A16 1.91636 0.00000 -0.00001 0.00000 -0.00001 1.91635 A17 1.88257 0.00000 -0.00002 -0.00002 -0.00004 1.88253 A18 1.83107 -0.00001 -0.00005 0.00000 -0.00005 1.83102 A19 2.05474 0.00001 -0.00006 0.00010 0.00004 2.05478 A20 2.13031 -0.00001 0.00002 -0.00010 -0.00007 2.13024 A21 2.08982 0.00000 -0.00001 0.00006 0.00005 2.08987 A22 1.95454 0.00000 0.00001 -0.00003 -0.00002 1.95452 A23 1.94383 0.00000 -0.00001 0.00005 0.00005 1.94388 A24 1.94317 0.00000 -0.00001 0.00000 -0.00001 1.94316 A25 1.85545 0.00000 0.00000 -0.00003 -0.00003 1.85542 A26 1.87429 0.00000 0.00001 -0.00005 -0.00004 1.87425 A27 1.88842 0.00000 -0.00001 0.00006 0.00005 1.88847 A28 1.91069 0.00001 -0.00004 0.00005 0.00001 1.91070 A29 1.76440 0.00000 -0.00002 0.00003 0.00001 1.76441 A30 1.91935 0.00001 0.00001 0.00001 0.00001 1.91936 A31 1.76417 0.00001 -0.00002 0.00004 0.00002 1.76420 D1 -1.03699 0.00000 0.00041 0.00006 0.00047 -1.03651 D2 1.07585 0.00000 0.00043 -0.00005 0.00038 1.07623 D3 -2.98704 0.00000 0.00042 0.00004 0.00046 -2.98658 D4 -3.13467 0.00000 0.00038 0.00006 0.00044 -3.13423 D5 -1.02184 0.00000 0.00040 -0.00005 0.00035 -1.02149 D6 1.19846 0.00000 0.00039 0.00004 0.00043 1.19889 D7 1.05770 0.00000 0.00039 0.00005 0.00043 1.05813 D8 -3.11265 0.00000 0.00041 -0.00006 0.00034 -3.11231 D9 -0.89236 0.00000 0.00040 0.00003 0.00042 -0.89194 D10 1.03605 0.00000 -0.00006 0.00002 -0.00004 1.03600 D11 -1.10492 0.00000 -0.00007 0.00003 -0.00004 -1.10496 D12 3.12239 0.00000 -0.00006 0.00005 -0.00002 3.12238 D13 -3.11304 0.00000 -0.00007 -0.00011 -0.00018 -3.11323 D14 1.02918 0.00000 -0.00008 -0.00010 -0.00018 1.02899 D15 -1.02670 0.00000 -0.00007 -0.00009 -0.00016 -1.02686 D16 -1.18176 0.00000 -0.00005 -0.00004 -0.00008 -1.18184 D17 2.96046 0.00000 -0.00006 -0.00002 -0.00008 2.96038 D18 0.90459 0.00000 -0.00005 -0.00001 -0.00006 0.90453 D19 -1.08771 0.00000 0.00002 -0.00004 -0.00002 -1.08773 D20 -3.13914 0.00000 0.00004 0.00000 0.00003 -3.13911 D21 1.13376 -0.00001 0.00000 -0.00005 -0.00005 1.13371 D22 2.42685 0.00000 0.00068 -0.00052 0.00016 2.42701 D23 -0.85347 0.00000 0.00034 -0.00001 0.00033 -0.85314 D24 0.28673 0.00000 0.00067 -0.00053 0.00014 0.28688 D25 -2.99359 0.00000 0.00033 -0.00002 0.00031 -2.99327 D26 -1.73217 0.00001 0.00072 -0.00051 0.00021 -1.73196 D27 1.27069 0.00001 0.00038 0.00000 0.00039 1.27108 D28 -1.32068 0.00000 0.00000 0.00018 0.00018 -1.32050 D29 0.78463 0.00000 0.00000 0.00024 0.00024 0.78487 D30 2.82680 0.00000 -0.00004 0.00024 0.00019 2.82700 D31 1.23787 0.00000 0.00001 0.00122 0.00123 1.23909 D32 -0.83727 0.00000 0.00001 0.00125 0.00125 -0.83602 D33 -2.94663 0.00000 0.00002 0.00114 0.00116 -2.94547 D34 -2.04517 0.00000 -0.00034 0.00174 0.00140 -2.04377 D35 2.16288 0.00000 -0.00034 0.00177 0.00143 2.16431 D36 0.05352 0.00000 -0.00033 0.00166 0.00134 0.05485 D37 -1.55465 0.00000 -0.00002 0.00013 0.00011 -1.55454 D38 1.70582 0.00000 0.00024 -0.00030 -0.00006 1.70576 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.421479D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964209 2.439930 0.332959 2 6 0 -0.078744 2.158942 0.189727 3 1 0 -0.580946 2.194685 1.154918 4 1 0 -0.549279 2.883817 -0.472021 5 6 0 -0.177876 0.770711 -0.415275 6 1 0 0.333779 0.737181 -1.380362 7 6 0 0.433658 -0.305934 0.493292 8 1 0 -0.081635 -0.311596 1.456098 9 6 0 1.895003 -0.116550 0.704603 10 1 0 2.284894 -0.283720 1.697553 11 6 0 2.830632 0.117871 -0.424332 12 1 0 2.701286 1.113820 -0.864710 13 1 0 2.666516 -0.599735 -1.233934 14 1 0 3.866549 0.036587 -0.103122 15 8 0 -1.512007 0.453476 -0.802740 16 8 0 -2.352278 0.451273 0.346582 17 1 0 -2.268561 -0.469078 0.636898 18 8 0 0.309656 -1.620898 -0.081980 19 8 0 -1.034679 -2.087571 0.051983 20 1 0 -1.392788 -1.873742 -0.818115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089596 0.000000 3 H 1.767276 1.088613 0.000000 4 H 1.770783 1.088465 1.767154 0.000000 5 C 2.156502 1.517577 2.157700 2.146246 0.000000 6 H 2.496450 2.157952 3.064096 2.492573 1.092844 7 C 2.801242 2.535808 2.778536 3.474551 1.535784 8 H 3.150575 2.776196 2.573221 3.761249 2.163952 9 C 2.745922 3.055919 3.416857 4.044893 2.517575 10 H 3.320330 3.718457 3.827529 4.772093 3.411906 11 C 3.073919 3.606592 4.294886 4.367668 3.078539 12 H 2.492070 3.151615 4.002525 3.721997 2.934158 13 H 3.820021 4.144099 4.905242 4.801768 3.261731 14 H 3.793389 4.489486 5.101006 5.267099 4.122347 15 O 3.371566 2.438822 2.780487 2.634915 1.425017 16 O 3.867043 2.847753 2.613524 3.136588 2.326046 17 H 4.359531 3.449892 3.195626 3.927791 2.648606 18 O 4.134118 3.809445 4.108741 4.602429 2.463446 19 O 4.957092 4.354959 4.445228 5.022439 3.020302 20 H 5.048581 4.359473 4.593914 4.844136 2.937929 6 7 8 9 10 6 H 0.000000 7 C 2.146776 0.000000 8 H 3.052541 1.092041 0.000000 9 C 2.741050 1.488640 2.123649 0.000000 10 H 3.784527 2.208577 2.378979 1.079773 0.000000 11 C 2.744415 2.601371 3.493102 1.484874 2.227443 12 H 2.452109 3.000335 3.893919 2.150964 2.948167 13 H 2.692665 2.838183 3.856375 2.141641 2.973065 14 H 3.821340 3.501110 4.259173 2.136086 2.417986 15 O 1.954754 2.458051 2.780944 3.768916 4.605582 16 O 3.206085 2.890731 2.639851 4.299999 4.885560 17 H 3.506648 2.710946 2.340627 4.179010 4.679028 18 O 2.692010 1.440640 2.057440 2.322736 2.975961 19 O 3.450148 2.350531 2.456403 3.590804 4.120843 20 H 3.180264 2.741116 3.054745 4.026905 4.730973 11 12 13 14 15 11 C 0.000000 12 H 1.096621 0.000000 13 H 1.094234 1.753227 0.000000 14 H 1.087615 1.760195 1.767406 0.000000 15 O 4.371995 4.265177 4.330731 5.439865 0.000000 16 O 5.250526 5.238769 5.365718 6.248840 1.423728 17 H 5.241421 5.427686 5.279400 6.200234 1.869770 18 O 3.081533 3.716348 2.815060 3.924180 2.853240 19 O 4.475655 5.004665 4.191192 5.343982 2.723108 20 H 4.686029 5.068446 4.274804 5.641028 2.330320 16 17 18 19 20 16 O 0.000000 17 H 0.968679 0.000000 18 O 3.400507 2.913876 0.000000 19 O 2.875514 2.117571 1.429324 0.000000 20 H 2.771792 2.203888 1.871935 0.964902 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.017043 2.421513 0.367265 2 6 0 -0.033850 2.167746 0.231450 3 1 0 -0.524037 2.198098 1.202982 4 1 0 -0.494549 2.915166 -0.411880 5 6 0 -0.172793 0.793230 -0.396594 6 1 0 0.326898 0.764864 -1.368095 7 6 0 0.423316 -0.313524 0.485666 8 1 0 -0.080968 -0.324207 1.454241 9 6 0 1.891057 -0.162379 0.682998 10 1 0 2.288152 -0.356340 1.668190 11 6 0 2.819070 0.070032 -0.452619 12 1 0 2.708397 1.076435 -0.873903 13 1 0 2.628755 -0.628978 -1.272689 14 1 0 3.856356 -0.041320 -0.145137 15 8 0 -1.518406 0.514433 -0.773786 16 8 0 -2.345349 0.511533 0.385161 17 1 0 -2.280204 -0.415559 0.658282 18 8 0 0.261589 -1.614748 -0.111077 19 8 0 -1.091833 -2.051967 0.030542 20 1 0 -1.454651 -1.814303 -0.831383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587512 1.3774211 0.9410602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4277227855 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4149813246 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000008 0.000074 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837296135 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001146 -0.000001125 -0.000000695 2 6 0.000001547 0.000008391 0.000003278 3 1 -0.000001424 -0.000001017 -0.000002158 4 1 -0.000000096 -0.000001284 -0.000000459 5 6 -0.000016781 -0.000013397 -0.000008193 6 1 -0.000000409 0.000000808 0.000000732 7 6 -0.000000318 0.000014379 0.000002438 8 1 -0.000000595 -0.000001609 -0.000000712 9 6 -0.000000916 -0.000002978 -0.000000420 10 1 0.000001001 0.000001797 -0.000000330 11 6 -0.000001931 0.000000346 0.000002564 12 1 0.000001404 -0.000000134 0.000001024 13 1 0.000001466 0.000000734 0.000002564 14 1 0.000001682 0.000001488 0.000000981 15 8 0.000012805 0.000004050 0.000003175 16 8 -0.000000339 -0.000000498 -0.000002583 17 1 -0.000000315 -0.000001486 -0.000000705 18 8 0.000001472 -0.000008024 -0.000000787 19 8 0.000001161 0.000001335 -0.000000880 20 1 0.000001733 -0.000001778 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016781 RMS 0.000004404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013101 RMS 0.000002234 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= 8.57D-10 DEPred=-1.42D-08 R=-6.03D-02 Trust test=-6.03D-02 RLast= 3.54D-03 DXMaxT set to 2.35D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00017 0.00161 0.00200 0.00706 0.00954 Eigenvalues --- 0.01187 0.01795 0.02511 0.03871 0.04503 Eigenvalues --- 0.04838 0.05384 0.05604 0.05711 0.07082 Eigenvalues --- 0.07113 0.07400 0.07689 0.08863 0.15649 Eigenvalues --- 0.15695 0.15862 0.15987 0.16035 0.16060 Eigenvalues --- 0.16139 0.16761 0.16915 0.17972 0.19761 Eigenvalues --- 0.21217 0.22148 0.24698 0.26955 0.30035 Eigenvalues --- 0.30880 0.33040 0.33311 0.33885 0.34002 Eigenvalues --- 0.34169 0.34241 0.34282 0.34400 0.34445 Eigenvalues --- 0.35011 0.35683 0.36706 0.37890 0.38495 Eigenvalues --- 0.44126 0.50072 0.52904 0.56236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.73544425D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.09034 -0.09006 -0.01149 0.00828 0.00292 Iteration 1 RMS(Cart)= 0.00006636 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R2 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R3 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R4 2.86780 0.00001 0.00001 0.00002 0.00003 2.86783 R5 2.06518 0.00000 0.00000 0.00000 0.00000 2.06517 R6 2.90221 0.00000 -0.00001 0.00000 -0.00001 2.90220 R7 2.69289 -0.00001 -0.00001 -0.00003 -0.00004 2.69285 R8 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R9 2.81312 0.00000 0.00000 0.00000 0.00001 2.81313 R10 2.72241 0.00001 0.00001 0.00002 0.00003 2.72244 R11 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R12 2.80601 0.00000 0.00000 0.00000 -0.00001 2.80600 R13 2.07231 0.00000 0.00000 0.00000 -0.00001 2.07231 R14 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R15 2.05529 0.00000 0.00000 0.00001 0.00000 2.05530 R16 2.69046 0.00000 0.00000 0.00000 0.00000 2.69046 R17 1.83054 0.00000 0.00000 0.00000 0.00000 1.83054 R18 2.70103 0.00000 0.00001 0.00000 0.00000 2.70103 R19 1.82340 0.00000 0.00000 0.00000 -0.00001 1.82340 A1 1.89289 0.00000 0.00000 0.00001 0.00001 1.89290 A2 1.89860 0.00000 0.00000 0.00001 0.00001 1.89861 A3 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A4 1.89415 0.00000 0.00000 0.00000 0.00000 1.89415 A5 1.93196 0.00000 -0.00001 -0.00001 -0.00001 1.93195 A6 1.91621 0.00000 0.00000 0.00000 0.00000 1.91622 A7 1.92788 0.00000 0.00000 -0.00001 -0.00002 1.92786 A8 1.95998 -0.00001 -0.00001 -0.00003 -0.00004 1.95994 A9 1.95325 0.00000 0.00000 0.00001 0.00001 1.95326 A10 1.89073 0.00000 0.00000 0.00000 0.00001 1.89074 A11 1.76336 0.00000 0.00000 0.00000 0.00000 1.76337 A12 1.95798 0.00000 0.00001 0.00002 0.00003 1.95802 A13 1.91488 0.00000 0.00000 0.00000 0.00001 1.91488 A14 1.96674 0.00000 0.00002 0.00001 0.00003 1.96677 A15 1.94913 0.00000 0.00001 0.00001 0.00002 1.94915 A16 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A17 1.88253 0.00000 -0.00001 -0.00001 -0.00002 1.88251 A18 1.83102 0.00000 -0.00002 -0.00002 -0.00003 1.83099 A19 2.05478 0.00000 -0.00001 0.00001 0.00000 2.05478 A20 2.13024 0.00000 0.00000 0.00002 0.00002 2.13026 A21 2.08987 0.00000 0.00000 -0.00002 -0.00002 2.08984 A22 1.95452 0.00000 0.00001 0.00001 0.00001 1.95453 A23 1.94388 0.00000 0.00000 0.00000 0.00000 1.94387 A24 1.94316 0.00000 0.00000 0.00000 0.00000 1.94316 A25 1.85542 0.00000 -0.00001 0.00001 0.00000 1.85542 A26 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87425 A27 1.88847 0.00000 0.00000 -0.00001 -0.00001 1.88845 A28 1.91070 0.00000 0.00000 0.00001 0.00001 1.91071 A29 1.76441 0.00000 0.00000 0.00000 0.00000 1.76440 A30 1.91936 0.00000 0.00000 -0.00002 -0.00001 1.91935 A31 1.76420 0.00000 0.00000 -0.00001 -0.00001 1.76419 D1 -1.03651 0.00000 -0.00008 0.00002 -0.00007 -1.03658 D2 1.07623 0.00000 -0.00009 -0.00001 -0.00009 1.07614 D3 -2.98658 0.00000 -0.00008 0.00001 -0.00007 -2.98665 D4 -3.13423 0.00000 -0.00008 0.00002 -0.00006 -3.13429 D5 -1.02149 0.00000 -0.00008 -0.00001 -0.00009 -1.02158 D6 1.19889 0.00000 -0.00008 0.00001 -0.00006 1.19882 D7 1.05813 0.00000 -0.00008 0.00002 -0.00006 1.05807 D8 -3.11231 0.00000 -0.00008 -0.00001 -0.00009 -3.11240 D9 -0.89194 0.00000 -0.00008 0.00001 -0.00006 -0.89200 D10 1.03600 0.00000 -0.00001 0.00003 0.00002 1.03603 D11 -1.10496 0.00000 -0.00002 0.00002 0.00000 -1.10496 D12 3.12238 0.00000 -0.00001 0.00003 0.00001 3.12239 D13 -3.11323 0.00000 -0.00002 0.00000 -0.00001 -3.11324 D14 1.02899 0.00000 -0.00003 -0.00001 -0.00004 1.02896 D15 -1.02686 0.00000 -0.00002 -0.00001 -0.00003 -1.02688 D16 -1.18184 0.00000 -0.00001 0.00002 0.00001 -1.18183 D17 2.96038 0.00000 -0.00002 0.00001 -0.00001 2.96037 D18 0.90453 0.00000 -0.00001 0.00001 0.00000 0.90453 D19 -1.08773 0.00000 -0.00001 -0.00001 -0.00002 -1.08775 D20 -3.13911 0.00000 -0.00001 0.00000 -0.00001 -3.13911 D21 1.13371 0.00000 -0.00002 -0.00001 -0.00003 1.13368 D22 2.42701 0.00000 0.00025 -0.00018 0.00007 2.42708 D23 -0.85314 0.00000 0.00013 -0.00012 0.00002 -0.85312 D24 0.28688 0.00000 0.00024 -0.00019 0.00005 0.28692 D25 -2.99327 0.00000 0.00012 -0.00013 -0.00001 -2.99328 D26 -1.73196 0.00000 0.00026 -0.00017 0.00009 -1.73186 D27 1.27108 0.00000 0.00014 -0.00011 0.00004 1.27112 D28 -1.32050 0.00000 0.00001 0.00000 0.00002 -1.32048 D29 0.78487 0.00000 0.00002 0.00000 0.00002 0.78489 D30 2.82700 0.00000 0.00000 -0.00001 -0.00001 2.82699 D31 1.23909 0.00000 -0.00006 -0.00010 -0.00015 1.23894 D32 -0.83602 0.00000 -0.00005 -0.00011 -0.00016 -0.83618 D33 -2.94547 0.00000 -0.00005 -0.00010 -0.00015 -2.94562 D34 -2.04377 0.00000 -0.00018 -0.00003 -0.00021 -2.04398 D35 2.16431 0.00000 -0.00017 -0.00004 -0.00022 2.16409 D36 0.05485 0.00000 -0.00017 -0.00003 -0.00020 0.05465 D37 -1.55454 0.00000 0.00001 0.00001 0.00002 -1.55452 D38 1.70576 0.00000 0.00004 0.00007 0.00011 1.70587 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.240523D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5358 -DE/DX = 0.0 ! ! R7 R(5,15) 1.425 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4886 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4406 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4849 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0876 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4237 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9687 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4293 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9649 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4548 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7819 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5266 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6932 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7909 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4593 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2984 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.913 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3308 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.0333 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.1842 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7143 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6859 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.677 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7989 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.8612 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.9099 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.73 -DE/DX = 0.0 ! ! A20 A(7,9,11) 122.0538 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7407 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.9856 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3758 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.3348 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3075 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3867 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2011 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4751 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0931 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.9712 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.081 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.3879 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.6633 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -171.1186 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.5782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.527 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 68.6911 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.6266 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3222 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -51.1041 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.3586 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.3095 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.899 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3748 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.957 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -58.8345 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -67.7145 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 169.6174 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 51.8259 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.3225 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -179.8575 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 64.957 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 139.0575 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.8812 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 16.4368 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -171.5019 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -99.2338 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 72.8275 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -75.6589 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 44.9697 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 161.975 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 70.9948 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -47.9004 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -168.7632 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -117.0992 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 124.0056 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 3.1428 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -89.0688 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 97.7331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964209 2.439930 0.332959 2 6 0 -0.078744 2.158942 0.189727 3 1 0 -0.580946 2.194685 1.154918 4 1 0 -0.549279 2.883817 -0.472021 5 6 0 -0.177876 0.770711 -0.415275 6 1 0 0.333779 0.737181 -1.380362 7 6 0 0.433658 -0.305934 0.493292 8 1 0 -0.081635 -0.311596 1.456098 9 6 0 1.895003 -0.116550 0.704603 10 1 0 2.284894 -0.283720 1.697553 11 6 0 2.830632 0.117871 -0.424332 12 1 0 2.701286 1.113820 -0.864710 13 1 0 2.666516 -0.599735 -1.233934 14 1 0 3.866549 0.036587 -0.103122 15 8 0 -1.512007 0.453476 -0.802740 16 8 0 -2.352278 0.451273 0.346582 17 1 0 -2.268561 -0.469078 0.636898 18 8 0 0.309656 -1.620898 -0.081980 19 8 0 -1.034679 -2.087571 0.051983 20 1 0 -1.392788 -1.873742 -0.818115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089596 0.000000 3 H 1.767276 1.088613 0.000000 4 H 1.770783 1.088465 1.767154 0.000000 5 C 2.156502 1.517577 2.157700 2.146246 0.000000 6 H 2.496450 2.157952 3.064096 2.492573 1.092844 7 C 2.801242 2.535808 2.778536 3.474551 1.535784 8 H 3.150575 2.776196 2.573221 3.761249 2.163952 9 C 2.745922 3.055919 3.416857 4.044893 2.517575 10 H 3.320330 3.718457 3.827529 4.772093 3.411906 11 C 3.073919 3.606592 4.294886 4.367668 3.078539 12 H 2.492070 3.151615 4.002525 3.721997 2.934158 13 H 3.820021 4.144099 4.905242 4.801768 3.261731 14 H 3.793389 4.489486 5.101006 5.267099 4.122347 15 O 3.371566 2.438822 2.780487 2.634915 1.425017 16 O 3.867043 2.847753 2.613524 3.136588 2.326046 17 H 4.359531 3.449892 3.195626 3.927791 2.648606 18 O 4.134118 3.809445 4.108741 4.602429 2.463446 19 O 4.957092 4.354959 4.445228 5.022439 3.020302 20 H 5.048581 4.359473 4.593914 4.844136 2.937929 6 7 8 9 10 6 H 0.000000 7 C 2.146776 0.000000 8 H 3.052541 1.092041 0.000000 9 C 2.741050 1.488640 2.123649 0.000000 10 H 3.784527 2.208577 2.378979 1.079773 0.000000 11 C 2.744415 2.601371 3.493102 1.484874 2.227443 12 H 2.452109 3.000335 3.893919 2.150964 2.948167 13 H 2.692665 2.838183 3.856375 2.141641 2.973065 14 H 3.821340 3.501110 4.259173 2.136086 2.417986 15 O 1.954754 2.458051 2.780944 3.768916 4.605582 16 O 3.206085 2.890731 2.639851 4.299999 4.885560 17 H 3.506648 2.710946 2.340627 4.179010 4.679028 18 O 2.692010 1.440640 2.057440 2.322736 2.975961 19 O 3.450148 2.350531 2.456403 3.590804 4.120843 20 H 3.180264 2.741116 3.054745 4.026905 4.730973 11 12 13 14 15 11 C 0.000000 12 H 1.096621 0.000000 13 H 1.094234 1.753227 0.000000 14 H 1.087615 1.760195 1.767406 0.000000 15 O 4.371995 4.265177 4.330731 5.439865 0.000000 16 O 5.250526 5.238769 5.365718 6.248840 1.423728 17 H 5.241421 5.427686 5.279400 6.200234 1.869770 18 O 3.081533 3.716348 2.815060 3.924180 2.853240 19 O 4.475655 5.004665 4.191192 5.343982 2.723108 20 H 4.686029 5.068446 4.274804 5.641028 2.330320 16 17 18 19 20 16 O 0.000000 17 H 0.968679 0.000000 18 O 3.400507 2.913876 0.000000 19 O 2.875514 2.117571 1.429324 0.000000 20 H 2.771792 2.203888 1.871935 0.964902 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.017043 2.421513 0.367265 2 6 0 -0.033850 2.167746 0.231450 3 1 0 -0.524037 2.198098 1.202982 4 1 0 -0.494549 2.915166 -0.411880 5 6 0 -0.172793 0.793230 -0.396594 6 1 0 0.326898 0.764864 -1.368095 7 6 0 0.423316 -0.313524 0.485666 8 1 0 -0.080968 -0.324207 1.454241 9 6 0 1.891057 -0.162379 0.682998 10 1 0 2.288152 -0.356340 1.668190 11 6 0 2.819070 0.070032 -0.452619 12 1 0 2.708397 1.076435 -0.873903 13 1 0 2.628755 -0.628978 -1.272689 14 1 0 3.856356 -0.041320 -0.145137 15 8 0 -1.518406 0.514433 -0.773786 16 8 0 -2.345349 0.511533 0.385161 17 1 0 -2.280204 -0.415559 0.658282 18 8 0 0.261589 -1.614748 -0.111077 19 8 0 -1.091833 -2.051967 0.030542 20 1 0 -1.454651 -1.814303 -0.831383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587512 1.3774211 0.9410602 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32114 -19.31887 -19.31882 -19.30738 -10.35281 Alpha occ. eigenvalues -- -10.35175 -10.31613 -10.29388 -10.28248 -1.24881 Alpha occ. eigenvalues -- -1.23280 -1.03779 -1.01262 -0.90376 -0.85508 Alpha occ. eigenvalues -- -0.79422 -0.73238 -0.67086 -0.64978 -0.62449 Alpha occ. eigenvalues -- -0.59003 -0.58759 -0.55171 -0.54698 -0.52607 Alpha occ. eigenvalues -- -0.51488 -0.50615 -0.48789 -0.47872 -0.47244 Alpha occ. eigenvalues -- -0.45169 -0.43763 -0.40230 -0.39237 -0.38054 Alpha occ. eigenvalues -- -0.35169 -0.29938 Alpha virt. eigenvalues -- 0.02748 0.03349 0.03824 0.03988 0.05225 Alpha virt. eigenvalues -- 0.05609 0.05710 0.05953 0.06883 0.07852 Alpha virt. eigenvalues -- 0.08177 0.09404 0.09761 0.10644 0.11035 Alpha virt. eigenvalues -- 0.11272 0.11486 0.11699 0.12238 0.12398 Alpha virt. eigenvalues -- 0.12729 0.13520 0.14354 0.14688 0.15250 Alpha virt. eigenvalues -- 0.15445 0.15976 0.16338 0.16891 0.18151 Alpha virt. eigenvalues -- 0.18643 0.19118 0.19194 0.19617 0.20042 Alpha virt. eigenvalues -- 0.20807 0.21144 0.21610 0.21667 0.22680 Alpha virt. eigenvalues -- 0.23367 0.24636 0.24662 0.25285 0.25607 Alpha virt. eigenvalues -- 0.26066 0.26550 0.26912 0.27585 0.27898 Alpha virt. eigenvalues -- 0.28759 0.29131 0.29251 0.29963 0.30735 Alpha virt. eigenvalues -- 0.30898 0.31447 0.31683 0.32120 0.32364 Alpha virt. eigenvalues -- 0.33497 0.34072 0.34581 0.35115 0.35377 Alpha virt. eigenvalues -- 0.36395 0.36576 0.37228 0.37598 0.38121 Alpha virt. eigenvalues -- 0.38504 0.39030 0.39352 0.39977 0.40490 Alpha virt. eigenvalues -- 0.41085 0.41410 0.41910 0.42308 0.42947 Alpha virt. eigenvalues -- 0.43156 0.43952 0.44154 0.44727 0.45286 Alpha virt. eigenvalues -- 0.45597 0.46264 0.47191 0.47632 0.48198 Alpha virt. eigenvalues -- 0.48606 0.48746 0.49378 0.49774 0.50152 Alpha virt. eigenvalues -- 0.50202 0.51258 0.51968 0.52127 0.53340 Alpha virt. eigenvalues -- 0.53643 0.53815 0.54294 0.54900 0.55023 Alpha virt. eigenvalues -- 0.56144 0.56404 0.56566 0.57741 0.58025 Alpha virt. eigenvalues -- 0.58032 0.58658 0.60121 0.61056 0.61640 Alpha virt. eigenvalues -- 0.62240 0.62562 0.64537 0.64545 0.65557 Alpha virt. eigenvalues -- 0.66162 0.66434 0.67493 0.68009 0.68575 Alpha virt. eigenvalues -- 0.69225 0.69893 0.70696 0.71486 0.72514 Alpha virt. eigenvalues -- 0.72866 0.73223 0.74560 0.74955 0.76250 Alpha virt. eigenvalues -- 0.76524 0.77781 0.78850 0.79335 0.79659 Alpha virt. eigenvalues -- 0.80353 0.81158 0.81461 0.82600 0.83728 Alpha virt. eigenvalues -- 0.84291 0.84672 0.85417 0.85612 0.86893 Alpha virt. eigenvalues -- 0.87387 0.88211 0.88340 0.89139 0.89410 Alpha virt. eigenvalues -- 0.89935 0.90260 0.91753 0.91896 0.92752 Alpha virt. eigenvalues -- 0.93262 0.93671 0.94159 0.95044 0.95816 Alpha virt. eigenvalues -- 0.97160 0.97429 0.97843 0.98311 0.98485 Alpha virt. eigenvalues -- 0.99045 0.99667 1.00533 1.01961 1.02202 Alpha virt. eigenvalues -- 1.02715 1.02858 1.04522 1.05240 1.05729 Alpha virt. eigenvalues -- 1.06288 1.06863 1.07690 1.08311 1.08819 Alpha virt. eigenvalues -- 1.09127 1.09586 1.10445 1.11176 1.11844 Alpha virt. eigenvalues -- 1.12550 1.13812 1.14050 1.14614 1.15039 Alpha virt. eigenvalues -- 1.16127 1.16481 1.17525 1.18454 1.19578 Alpha virt. eigenvalues -- 1.20046 1.20508 1.21090 1.21428 1.22575 Alpha virt. eigenvalues -- 1.22711 1.24350 1.25118 1.25484 1.26629 Alpha virt. eigenvalues -- 1.26984 1.28415 1.29130 1.29414 1.30192 Alpha virt. eigenvalues -- 1.30857 1.31383 1.32448 1.33419 1.34604 Alpha virt. eigenvalues -- 1.34889 1.35511 1.35969 1.36661 1.37398 Alpha virt. eigenvalues -- 1.37960 1.39523 1.40177 1.40668 1.41459 Alpha virt. eigenvalues -- 1.41744 1.43205 1.44175 1.45169 1.45314 Alpha virt. eigenvalues -- 1.47138 1.47412 1.47884 1.49456 1.50061 Alpha virt. eigenvalues -- 1.50912 1.51781 1.52760 1.52988 1.53565 Alpha virt. eigenvalues -- 1.54134 1.55454 1.56058 1.56509 1.57019 Alpha virt. eigenvalues -- 1.57693 1.58289 1.58752 1.59826 1.61105 Alpha virt. eigenvalues -- 1.61723 1.61963 1.62636 1.64175 1.65287 Alpha virt. eigenvalues -- 1.65483 1.66815 1.67323 1.67933 1.68978 Alpha virt. eigenvalues -- 1.70157 1.70325 1.71295 1.71655 1.72798 Alpha virt. eigenvalues -- 1.73820 1.75329 1.75812 1.76260 1.76745 Alpha virt. eigenvalues -- 1.77397 1.77923 1.78014 1.79391 1.80461 Alpha virt. eigenvalues -- 1.80803 1.82025 1.83897 1.84518 1.85543 Alpha virt. eigenvalues -- 1.86143 1.87131 1.88955 1.89630 1.90669 Alpha virt. eigenvalues -- 1.91216 1.91734 1.93611 1.94288 1.95031 Alpha virt. eigenvalues -- 1.95993 1.96799 1.96951 1.97847 1.98966 Alpha virt. eigenvalues -- 2.00962 2.01865 2.03417 2.05302 2.06910 Alpha virt. eigenvalues -- 2.08117 2.09641 2.10018 2.10657 2.11663 Alpha virt. eigenvalues -- 2.12291 2.13068 2.14334 2.15771 2.16873 Alpha virt. eigenvalues -- 2.17970 2.18077 2.19885 2.20734 2.21615 Alpha virt. eigenvalues -- 2.23642 2.24156 2.25379 2.26386 2.26921 Alpha virt. eigenvalues -- 2.27684 2.28724 2.30006 2.31313 2.31859 Alpha virt. eigenvalues -- 2.32610 2.33629 2.34333 2.36480 2.37386 Alpha virt. eigenvalues -- 2.38344 2.40564 2.41742 2.41972 2.43822 Alpha virt. eigenvalues -- 2.44145 2.46517 2.49081 2.50676 2.52743 Alpha virt. eigenvalues -- 2.54013 2.57669 2.58924 2.59958 2.60087 Alpha virt. eigenvalues -- 2.61347 2.61909 2.63981 2.66467 2.69484 Alpha virt. eigenvalues -- 2.70805 2.71541 2.71843 2.73823 2.76243 Alpha virt. eigenvalues -- 2.77647 2.78583 2.81931 2.83146 2.86205 Alpha virt. eigenvalues -- 2.86718 2.88238 2.90990 2.91386 2.92409 Alpha virt. eigenvalues -- 2.95039 2.95311 2.96692 3.01634 3.02641 Alpha virt. eigenvalues -- 3.04651 3.04932 3.06744 3.09318 3.13274 Alpha virt. eigenvalues -- 3.14433 3.16128 3.17037 3.18452 3.18917 Alpha virt. eigenvalues -- 3.19942 3.22006 3.22506 3.24318 3.25735 Alpha virt. eigenvalues -- 3.27092 3.29472 3.30706 3.32050 3.34442 Alpha virt. eigenvalues -- 3.35386 3.37259 3.38453 3.39516 3.40731 Alpha virt. eigenvalues -- 3.42874 3.44199 3.45021 3.46362 3.48082 Alpha virt. eigenvalues -- 3.48935 3.50081 3.51817 3.52892 3.54079 Alpha virt. eigenvalues -- 3.55115 3.56002 3.56497 3.58879 3.60452 Alpha virt. eigenvalues -- 3.61299 3.61952 3.64559 3.65505 3.67169 Alpha virt. eigenvalues -- 3.68702 3.69498 3.70465 3.71456 3.73107 Alpha virt. eigenvalues -- 3.74506 3.74722 3.76098 3.77720 3.79754 Alpha virt. eigenvalues -- 3.80634 3.81572 3.83602 3.85205 3.86580 Alpha virt. eigenvalues -- 3.87446 3.89877 3.90788 3.91795 3.93573 Alpha virt. eigenvalues -- 3.94611 3.96270 3.96775 4.00269 4.01018 Alpha virt. eigenvalues -- 4.01622 4.03047 4.04540 4.04878 4.06215 Alpha virt. eigenvalues -- 4.07644 4.08241 4.09984 4.11887 4.12978 Alpha virt. eigenvalues -- 4.13472 4.14714 4.15222 4.17264 4.19377 Alpha virt. eigenvalues -- 4.19452 4.20989 4.22320 4.24420 4.25263 Alpha virt. eigenvalues -- 4.27142 4.27668 4.28297 4.30644 4.32412 Alpha virt. eigenvalues -- 4.32945 4.34257 4.36959 4.37900 4.39582 Alpha virt. eigenvalues -- 4.41448 4.42982 4.45266 4.46631 4.48614 Alpha virt. eigenvalues -- 4.48850 4.50494 4.51522 4.52171 4.54341 Alpha virt. eigenvalues -- 4.57135 4.59969 4.60474 4.61797 4.63531 Alpha virt. eigenvalues -- 4.64428 4.65938 4.67652 4.68251 4.69239 Alpha virt. eigenvalues -- 4.70769 4.71905 4.72696 4.74107 4.75399 Alpha virt. eigenvalues -- 4.78663 4.79675 4.81066 4.83178 4.85156 Alpha virt. eigenvalues -- 4.87268 4.88321 4.91491 4.92847 4.95659 Alpha virt. eigenvalues -- 4.96696 4.98437 4.99431 5.00163 5.02589 Alpha virt. eigenvalues -- 5.03032 5.05423 5.06455 5.08957 5.10771 Alpha virt. eigenvalues -- 5.13090 5.14485 5.14843 5.15608 5.18095 Alpha virt. eigenvalues -- 5.19898 5.21129 5.21994 5.22640 5.23688 Alpha virt. eigenvalues -- 5.24353 5.26865 5.28594 5.30127 5.30976 Alpha virt. eigenvalues -- 5.35637 5.37049 5.37960 5.38909 5.42390 Alpha virt. eigenvalues -- 5.44554 5.47486 5.50698 5.52285 5.53571 Alpha virt. eigenvalues -- 5.56547 5.60114 5.62833 5.65489 5.69374 Alpha virt. eigenvalues -- 5.72481 5.76744 5.78674 5.82319 5.87065 Alpha virt. eigenvalues -- 5.91894 5.92580 5.95489 5.96112 5.97829 Alpha virt. eigenvalues -- 5.99944 6.05274 6.06770 6.13143 6.15722 Alpha virt. eigenvalues -- 6.17763 6.29048 6.30698 6.31585 6.37791 Alpha virt. eigenvalues -- 6.42287 6.44713 6.46398 6.49987 6.51198 Alpha virt. eigenvalues -- 6.52913 6.54490 6.56240 6.57183 6.62361 Alpha virt. eigenvalues -- 6.63335 6.64969 6.66932 6.69391 6.72414 Alpha virt. eigenvalues -- 6.75594 6.77375 6.83146 6.84357 6.90340 Alpha virt. eigenvalues -- 6.92015 6.95454 6.96630 6.97620 6.98999 Alpha virt. eigenvalues -- 7.00614 7.04032 7.04839 7.05852 7.09955 Alpha virt. eigenvalues -- 7.10314 7.13148 7.15784 7.16371 7.20450 Alpha virt. eigenvalues -- 7.30312 7.32437 7.34300 7.44413 7.44975 Alpha virt. eigenvalues -- 7.47935 7.63465 7.69070 7.73054 7.76245 Alpha virt. eigenvalues -- 7.80981 7.85318 8.21469 8.25337 8.38653 Alpha virt. eigenvalues -- 8.41517 14.83170 15.39473 15.55934 15.90896 Alpha virt. eigenvalues -- 16.60115 17.27707 17.60068 18.65650 19.43032 Beta occ. eigenvalues -- -19.31970 -19.31876 -19.31835 -19.30737 -10.35357 Beta occ. eigenvalues -- -10.35146 -10.30505 -10.29458 -10.28240 -1.24739 Beta occ. eigenvalues -- -1.23145 -1.03487 -1.01108 -0.89009 -0.84871 Beta occ. eigenvalues -- -0.79133 -0.72392 -0.65786 -0.64704 -0.62264 Beta occ. eigenvalues -- -0.58766 -0.58405 -0.54732 -0.54332 -0.52383 Beta occ. eigenvalues -- -0.50516 -0.50175 -0.48518 -0.47687 -0.46814 Beta occ. eigenvalues -- -0.44736 -0.43529 -0.39941 -0.39140 -0.37987 Beta occ. eigenvalues -- -0.34966 Beta virt. eigenvalues -- -0.00925 0.03024 0.03610 0.03903 0.04144 Beta virt. eigenvalues -- 0.05411 0.05774 0.05972 0.06113 0.07032 Beta virt. eigenvalues -- 0.07974 0.08388 0.09719 0.09905 0.10924 Beta virt. eigenvalues -- 0.11179 0.11603 0.11836 0.11875 0.12493 Beta virt. eigenvalues -- 0.12710 0.12884 0.13682 0.14548 0.14848 Beta virt. eigenvalues -- 0.15374 0.15645 0.16265 0.16531 0.17055 Beta virt. eigenvalues -- 0.18257 0.18772 0.19249 0.19347 0.19795 Beta virt. eigenvalues -- 0.20161 0.20866 0.21356 0.21694 0.21829 Beta virt. eigenvalues -- 0.23155 0.23548 0.24757 0.24778 0.25446 Beta virt. eigenvalues -- 0.25745 0.26196 0.26703 0.27130 0.27744 Beta virt. eigenvalues -- 0.28220 0.28910 0.29355 0.29565 0.30085 Beta virt. eigenvalues -- 0.30855 0.31164 0.31536 0.31813 0.32467 Beta virt. eigenvalues -- 0.32691 0.33621 0.34145 0.34613 0.35218 Beta virt. eigenvalues -- 0.35622 0.36538 0.36729 0.37338 0.37673 Beta virt. eigenvalues -- 0.38233 0.38592 0.39244 0.39571 0.40130 Beta virt. eigenvalues -- 0.40656 0.41198 0.41752 0.42190 0.42395 Beta virt. eigenvalues -- 0.43111 0.43324 0.44043 0.44237 0.44808 Beta virt. eigenvalues -- 0.45386 0.45719 0.46566 0.47249 0.47746 Beta virt. eigenvalues -- 0.48323 0.48627 0.48832 0.49602 0.49946 Beta virt. eigenvalues -- 0.50190 0.50213 0.51285 0.52135 0.52202 Beta virt. eigenvalues -- 0.53418 0.53753 0.53956 0.54476 0.55000 Beta virt. eigenvalues -- 0.55109 0.56250 0.56496 0.56598 0.57750 Beta virt. eigenvalues -- 0.58086 0.58124 0.58725 0.60135 0.61149 Beta virt. eigenvalues -- 0.61682 0.62384 0.62733 0.64511 0.64577 Beta virt. eigenvalues -- 0.65661 0.66386 0.66461 0.67528 0.68335 Beta virt. eigenvalues -- 0.68593 0.69419 0.70040 0.70768 0.71515 Beta virt. eigenvalues -- 0.72529 0.73112 0.73311 0.74746 0.75039 Beta virt. eigenvalues -- 0.76379 0.76635 0.77831 0.78876 0.79419 Beta virt. eigenvalues -- 0.79919 0.80506 0.81193 0.81468 0.82679 Beta virt. eigenvalues -- 0.83773 0.84361 0.84727 0.85485 0.85665 Beta virt. eigenvalues -- 0.86981 0.87449 0.88289 0.88437 0.89217 Beta virt. eigenvalues -- 0.89630 0.89977 0.90266 0.91837 0.91995 Beta virt. eigenvalues -- 0.92829 0.93369 0.93761 0.94212 0.95025 Beta virt. eigenvalues -- 0.95893 0.97243 0.97504 0.97931 0.98531 Beta virt. eigenvalues -- 0.98667 0.99152 0.99733 1.00635 1.02020 Beta virt. eigenvalues -- 1.02350 1.02719 1.02917 1.04570 1.05420 Beta virt. eigenvalues -- 1.05869 1.06328 1.06867 1.07687 1.08352 Beta virt. eigenvalues -- 1.08876 1.09207 1.09661 1.10461 1.11285 Beta virt. eigenvalues -- 1.11827 1.12542 1.13936 1.14081 1.14630 Beta virt. eigenvalues -- 1.15044 1.16191 1.16529 1.17569 1.18403 Beta virt. eigenvalues -- 1.19591 1.20048 1.20560 1.21084 1.21428 Beta virt. eigenvalues -- 1.22628 1.22693 1.24490 1.25173 1.25558 Beta virt. eigenvalues -- 1.26698 1.26971 1.28501 1.29057 1.29409 Beta virt. eigenvalues -- 1.30158 1.30846 1.31479 1.32492 1.33487 Beta virt. eigenvalues -- 1.34648 1.35059 1.35583 1.36112 1.36770 Beta virt. eigenvalues -- 1.37561 1.38152 1.39592 1.40218 1.40801 Beta virt. eigenvalues -- 1.41549 1.41798 1.43304 1.44287 1.45252 Beta virt. eigenvalues -- 1.45396 1.47223 1.47404 1.48123 1.49529 Beta virt. eigenvalues -- 1.50380 1.50936 1.51893 1.52811 1.53038 Beta virt. eigenvalues -- 1.53733 1.54196 1.55606 1.56213 1.56635 Beta virt. eigenvalues -- 1.57144 1.57737 1.58527 1.58953 1.59915 Beta virt. eigenvalues -- 1.61157 1.61889 1.62037 1.62738 1.64332 Beta virt. eigenvalues -- 1.65404 1.65701 1.67279 1.67388 1.67990 Beta virt. eigenvalues -- 1.69100 1.70244 1.70594 1.71493 1.71774 Beta virt. eigenvalues -- 1.72917 1.73855 1.75497 1.75866 1.76371 Beta virt. eigenvalues -- 1.76855 1.77549 1.78118 1.78382 1.79476 Beta virt. eigenvalues -- 1.80598 1.80857 1.82172 1.84227 1.84706 Beta virt. eigenvalues -- 1.85677 1.86248 1.87574 1.89075 1.89918 Beta virt. eigenvalues -- 1.90747 1.91573 1.92140 1.93732 1.94415 Beta virt. eigenvalues -- 1.95166 1.96172 1.96936 1.97289 1.98021 Beta virt. eigenvalues -- 1.99061 2.01079 2.02046 2.03601 2.05588 Beta virt. eigenvalues -- 2.07180 2.08234 2.09695 2.10122 2.10798 Beta virt. eigenvalues -- 2.11783 2.12517 2.13302 2.14646 2.15743 Beta virt. eigenvalues -- 2.16945 2.18074 2.18196 2.20044 2.20845 Beta virt. eigenvalues -- 2.21735 2.23709 2.24248 2.25486 2.26733 Beta virt. eigenvalues -- 2.26986 2.27775 2.28935 2.30275 2.31430 Beta virt. eigenvalues -- 2.32039 2.32782 2.33817 2.34399 2.36629 Beta virt. eigenvalues -- 2.37644 2.38449 2.40723 2.41914 2.42179 Beta virt. eigenvalues -- 2.43901 2.44258 2.46603 2.49327 2.50880 Beta virt. eigenvalues -- 2.52821 2.54287 2.57735 2.59083 2.60150 Beta virt. eigenvalues -- 2.60222 2.61701 2.62073 2.64082 2.66640 Beta virt. eigenvalues -- 2.69571 2.70887 2.71748 2.72000 2.73964 Beta virt. eigenvalues -- 2.76338 2.77747 2.78767 2.82179 2.83249 Beta virt. eigenvalues -- 2.86378 2.86983 2.88370 2.91111 2.91549 Beta virt. eigenvalues -- 2.92549 2.95219 2.95454 2.96931 3.01800 Beta virt. eigenvalues -- 3.02811 3.04917 3.05161 3.07218 3.09674 Beta virt. eigenvalues -- 3.14006 3.14636 3.16293 3.17728 3.18918 Beta virt. eigenvalues -- 3.19400 3.20947 3.22191 3.22996 3.24985 Beta virt. eigenvalues -- 3.26407 3.27557 3.30093 3.31232 3.32348 Beta virt. eigenvalues -- 3.34707 3.36306 3.37857 3.38997 3.40071 Beta virt. eigenvalues -- 3.41023 3.43523 3.44455 3.45314 3.46545 Beta virt. eigenvalues -- 3.48411 3.49306 3.50688 3.52032 3.53012 Beta virt. eigenvalues -- 3.54662 3.55400 3.56364 3.57075 3.59183 Beta virt. eigenvalues -- 3.60996 3.62244 3.62503 3.65500 3.66744 Beta virt. eigenvalues -- 3.67759 3.68943 3.69923 3.71256 3.71807 Beta virt. eigenvalues -- 3.73660 3.74771 3.75130 3.76376 3.77875 Beta virt. eigenvalues -- 3.79978 3.81117 3.81783 3.84617 3.85534 Beta virt. eigenvalues -- 3.86930 3.87983 3.90293 3.91297 3.92484 Beta virt. eigenvalues -- 3.94031 3.95098 3.96508 3.97346 4.00761 Beta virt. eigenvalues -- 4.01333 4.01844 4.03267 4.04707 4.05290 Beta virt. eigenvalues -- 4.06523 4.07929 4.08536 4.10231 4.12225 Beta virt. eigenvalues -- 4.13307 4.13683 4.14964 4.15370 4.17511 Beta virt. eigenvalues -- 4.19642 4.20177 4.21315 4.22568 4.24667 Beta virt. eigenvalues -- 4.25664 4.27493 4.27960 4.28932 4.31291 Beta virt. eigenvalues -- 4.32659 4.33231 4.34633 4.37280 4.38104 Beta virt. eigenvalues -- 4.40044 4.41768 4.43425 4.45490 4.46926 Beta virt. eigenvalues -- 4.48859 4.49084 4.51029 4.51699 4.52266 Beta virt. eigenvalues -- 4.54610 4.57389 4.60327 4.60764 4.62299 Beta virt. eigenvalues -- 4.63788 4.64799 4.66215 4.68006 4.68457 Beta virt. eigenvalues -- 4.69335 4.71162 4.72038 4.73022 4.74297 Beta virt. eigenvalues -- 4.75549 4.79052 4.79970 4.81500 4.83389 Beta virt. eigenvalues -- 4.85329 4.87815 4.88548 4.91600 4.93126 Beta virt. eigenvalues -- 4.95856 4.96882 4.98679 4.99705 5.00378 Beta virt. eigenvalues -- 5.02672 5.03175 5.05610 5.06626 5.09158 Beta virt. eigenvalues -- 5.10966 5.13220 5.14651 5.15024 5.15957 Beta virt. eigenvalues -- 5.18277 5.20284 5.21497 5.22289 5.23047 Beta virt. eigenvalues -- 5.23930 5.24580 5.27029 5.28723 5.30263 Beta virt. eigenvalues -- 5.31208 5.35991 5.37202 5.38192 5.39075 Beta virt. eigenvalues -- 5.42522 5.44750 5.47620 5.50986 5.52510 Beta virt. eigenvalues -- 5.53963 5.56769 5.60312 5.62991 5.65574 Beta virt. eigenvalues -- 5.69544 5.72660 5.77039 5.78975 5.82488 Beta virt. eigenvalues -- 5.87294 5.92175 5.92864 5.95598 5.96260 Beta virt. eigenvalues -- 5.97978 6.00362 6.05583 6.06845 6.13218 Beta virt. eigenvalues -- 6.15768 6.17859 6.29102 6.30921 6.31890 Beta virt. eigenvalues -- 6.37882 6.42344 6.44771 6.46428 6.50175 Beta virt. eigenvalues -- 6.51316 6.53061 6.54521 6.56316 6.57284 Beta virt. eigenvalues -- 6.62397 6.63431 6.65000 6.67038 6.69536 Beta virt. eigenvalues -- 6.72460 6.75739 6.77443 6.83184 6.84446 Beta virt. eigenvalues -- 6.90382 6.92134 6.95514 6.96707 6.97697 Beta virt. eigenvalues -- 6.99051 7.00682 7.04169 7.04887 7.06017 Beta virt. eigenvalues -- 7.10048 7.10391 7.13244 7.15835 7.16467 Beta virt. eigenvalues -- 7.20573 7.30482 7.32511 7.34452 7.44677 Beta virt. eigenvalues -- 7.45046 7.47976 7.63621 7.69112 7.73088 Beta virt. eigenvalues -- 7.76363 7.81183 7.85404 8.21631 8.25348 Beta virt. eigenvalues -- 8.38726 8.41597 14.83517 15.39507 15.55966 Beta virt. eigenvalues -- 15.91017 16.61267 17.28044 17.60129 18.65751 Beta virt. eigenvalues -- 19.43281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391834 0.325446 -0.008562 -0.027107 -0.006177 0.010842 2 C 0.325446 6.108553 0.409580 0.479457 -0.275184 -0.128415 3 H -0.008562 0.409580 0.389981 0.008536 0.002069 -0.002033 4 H -0.027107 0.479457 0.008536 0.403794 -0.053869 -0.039901 5 C -0.006177 -0.275184 0.002069 -0.053869 6.201768 0.318887 6 H 0.010842 -0.128415 -0.002033 -0.039901 0.318887 0.631931 7 C -0.033260 0.164435 -0.008766 0.006815 -0.205018 -0.077520 8 H 0.016455 -0.064292 -0.042619 -0.010944 -0.179084 0.004694 9 C -0.014802 0.013335 0.011436 0.015154 0.092711 -0.042713 10 H -0.008026 0.011103 0.004864 0.001919 0.042788 0.003139 11 C 0.010092 0.011494 -0.002744 -0.004237 -0.119196 -0.004028 12 H 0.004508 -0.000684 -0.000299 -0.001268 -0.026846 -0.005568 13 H 0.000869 0.003454 -0.000341 -0.000189 -0.022411 -0.006919 14 H -0.000419 -0.000871 -0.000018 -0.000158 0.012602 0.004662 15 O -0.001534 0.035597 -0.008650 0.008816 -0.367397 -0.037461 16 O 0.004663 0.036276 0.010724 0.002959 -0.124622 -0.003792 17 H -0.001789 -0.002785 0.001821 -0.000288 0.052887 0.007693 18 O 0.003147 -0.000383 0.004668 -0.003118 0.083777 0.049540 19 O 0.000152 0.008236 0.001473 0.001689 0.030683 -0.008287 20 H 0.000154 -0.003868 -0.000555 0.000275 0.016569 -0.002619 7 8 9 10 11 12 1 H -0.033260 0.016455 -0.014802 -0.008026 0.010092 0.004508 2 C 0.164435 -0.064292 0.013335 0.011103 0.011494 -0.000684 3 H -0.008766 -0.042619 0.011436 0.004864 -0.002744 -0.000299 4 H 0.006815 -0.010944 0.015154 0.001919 -0.004237 -0.001268 5 C -0.205018 -0.179084 0.092711 0.042788 -0.119196 -0.026846 6 H -0.077520 0.004694 -0.042713 0.003139 -0.004028 -0.005568 7 C 5.742506 0.537098 -0.497811 -0.244238 0.100506 0.011380 8 H 0.537098 1.136676 -0.507408 -0.163075 0.039415 0.006118 9 C -0.497811 -0.507408 7.559047 0.346675 -0.267000 -0.016312 10 H -0.244238 -0.163075 0.346675 0.884676 -0.144766 -0.009875 11 C 0.100506 0.039415 -0.267000 -0.144766 5.885333 0.371164 12 H 0.011380 0.006118 -0.016312 -0.009875 0.371164 0.390390 13 H -0.002354 0.004858 -0.001044 -0.003230 0.352778 0.023158 14 H 0.008182 0.002380 -0.048495 -0.033129 0.458351 -0.031475 15 O 0.032248 0.106664 -0.022953 -0.009890 0.012721 0.001762 16 O 0.014953 -0.063283 0.023730 0.003700 -0.000070 -0.000229 17 H -0.007000 -0.020227 -0.004596 0.001460 0.000360 0.000010 18 O -0.279168 -0.062792 0.054444 0.005332 0.003918 -0.002589 19 O -0.056356 -0.072400 0.004054 0.002793 -0.003626 0.000005 20 H -0.020603 0.001316 0.007389 0.000752 0.001433 -0.000062 13 14 15 16 17 18 1 H 0.000869 -0.000419 -0.001534 0.004663 -0.001789 0.003147 2 C 0.003454 -0.000871 0.035597 0.036276 -0.002785 -0.000383 3 H -0.000341 -0.000018 -0.008650 0.010724 0.001821 0.004668 4 H -0.000189 -0.000158 0.008816 0.002959 -0.000288 -0.003118 5 C -0.022411 0.012602 -0.367397 -0.124622 0.052887 0.083777 6 H -0.006919 0.004662 -0.037461 -0.003792 0.007693 0.049540 7 C -0.002354 0.008182 0.032248 0.014953 -0.007000 -0.279168 8 H 0.004858 0.002380 0.106664 -0.063283 -0.020227 -0.062792 9 C -0.001044 -0.048495 -0.022953 0.023730 -0.004596 0.054444 10 H -0.003230 -0.033129 -0.009890 0.003700 0.001460 0.005332 11 C 0.352778 0.458351 0.012721 -0.000070 0.000360 0.003918 12 H 0.023158 -0.031475 0.001762 -0.000229 0.000010 -0.002589 13 H 0.343645 -0.023957 0.001620 0.000012 -0.000248 0.009793 14 H -0.023957 0.488254 0.000592 0.000016 -0.000021 0.000693 15 O 0.001620 0.000592 8.995511 -0.221619 0.023105 -0.007653 16 O 0.000012 0.000016 -0.221619 8.579313 0.155833 0.005823 17 H -0.000248 -0.000021 0.023105 0.155833 0.537884 0.008563 18 O 0.009793 0.000693 -0.007653 0.005823 0.008563 8.789968 19 O -0.001974 -0.000625 -0.033156 -0.003371 -0.012473 -0.209609 20 H -0.000656 0.000072 0.005582 0.001583 -0.003791 0.028853 19 20 1 H 0.000152 0.000154 2 C 0.008236 -0.003868 3 H 0.001473 -0.000555 4 H 0.001689 0.000275 5 C 0.030683 0.016569 6 H -0.008287 -0.002619 7 C -0.056356 -0.020603 8 H -0.072400 0.001316 9 C 0.004054 0.007389 10 H 0.002793 0.000752 11 C -0.003626 0.001433 12 H 0.000005 -0.000062 13 H -0.001974 -0.000656 14 H -0.000625 0.000072 15 O -0.033156 0.005582 16 O -0.003371 0.001583 17 H -0.012473 -0.003791 18 O -0.209609 0.028853 19 O 8.565789 0.178706 20 H 0.178706 0.556623 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000689 -0.001119 0.000451 -0.003744 0.000617 -0.000013 2 C -0.001119 0.023831 -0.000234 -0.000074 -0.010664 0.001115 3 H 0.000451 -0.000234 -0.001456 -0.000294 -0.001784 -0.000006 4 H -0.003744 -0.000074 -0.000294 0.002820 -0.000496 0.000007 5 C 0.000617 -0.010664 -0.001784 -0.000496 0.020414 0.006950 6 H -0.000013 0.001115 -0.000006 0.000007 0.006950 -0.002499 7 C 0.005908 0.006558 0.000355 0.000164 -0.002250 -0.008201 8 H 0.002219 0.004245 0.000294 -0.000169 0.009482 -0.003527 9 C -0.021911 -0.008050 -0.000089 0.004029 -0.026688 -0.001167 10 H -0.001926 -0.003437 0.000050 0.000204 -0.004315 0.001243 11 C 0.004890 0.003315 0.000389 -0.000508 0.003388 -0.000128 12 H 0.001757 0.000392 0.000078 -0.000212 -0.002685 -0.002020 13 H 0.000328 0.000424 0.000083 -0.000029 -0.001472 0.000044 14 H 0.000085 0.000110 -0.000017 0.000017 0.001310 0.000168 15 O 0.000016 -0.000150 0.000031 -0.000072 -0.004804 0.000954 16 O -0.000195 -0.000211 -0.000050 -0.000111 0.001484 0.000459 17 H -0.000003 -0.000105 -0.000013 -0.000018 0.000078 0.000099 18 O -0.000232 0.000526 0.000050 -0.000009 0.006414 0.002681 19 O 0.000143 -0.000396 -0.000006 -0.000030 -0.003883 -0.000688 20 H 0.000035 0.000123 0.000032 -0.000026 0.000695 0.000115 7 8 9 10 11 12 1 H 0.005908 0.002219 -0.021911 -0.001926 0.004890 0.001757 2 C 0.006558 0.004245 -0.008050 -0.003437 0.003315 0.000392 3 H 0.000355 0.000294 -0.000089 0.000050 0.000389 0.000078 4 H 0.000164 -0.000169 0.004029 0.000204 -0.000508 -0.000212 5 C -0.002250 0.009482 -0.026688 -0.004315 0.003388 -0.002685 6 H -0.008201 -0.003527 -0.001167 0.001243 -0.000128 -0.002020 7 C 0.001664 0.035547 -0.080610 -0.026482 0.021621 0.005778 8 H 0.035547 -0.001717 0.001179 -0.004248 -0.006423 0.000228 9 C -0.080610 0.001179 1.302412 -0.001617 -0.090409 -0.020014 10 H -0.026482 -0.004248 -0.001617 -0.083268 0.010770 -0.004886 11 C 0.021621 -0.006423 -0.090409 0.010770 -0.018659 0.019502 12 H 0.005778 0.000228 -0.020014 -0.004886 0.019502 0.037565 13 H 0.002837 0.000226 0.001937 -0.001568 0.012488 -0.003500 14 H 0.001905 0.000061 -0.003412 -0.000396 0.000522 0.001330 15 O 0.002098 0.001294 -0.000863 0.000106 0.000076 0.000066 16 O -0.001980 -0.000923 0.000307 0.000175 0.000157 -0.000009 17 H -0.000320 0.000107 -0.000412 0.000048 0.000094 -0.000003 18 O -0.013098 -0.024752 -0.003781 0.005811 -0.000685 0.000508 19 O 0.002631 0.008114 0.003129 -0.000880 -0.000126 0.000003 20 H -0.001770 -0.000490 0.000625 -0.000075 -0.000079 0.000006 13 14 15 16 17 18 1 H 0.000328 0.000085 0.000016 -0.000195 -0.000003 -0.000232 2 C 0.000424 0.000110 -0.000150 -0.000211 -0.000105 0.000526 3 H 0.000083 -0.000017 0.000031 -0.000050 -0.000013 0.000050 4 H -0.000029 0.000017 -0.000072 -0.000111 -0.000018 -0.000009 5 C -0.001472 0.001310 -0.004804 0.001484 0.000078 0.006414 6 H 0.000044 0.000168 0.000954 0.000459 0.000099 0.002681 7 C 0.002837 0.001905 0.002098 -0.001980 -0.000320 -0.013098 8 H 0.000226 0.000061 0.001294 -0.000923 0.000107 -0.024752 9 C 0.001937 -0.003412 -0.000863 0.000307 -0.000412 -0.003781 10 H -0.001568 -0.000396 0.000106 0.000175 0.000048 0.005811 11 C 0.012488 0.000522 0.000076 0.000157 0.000094 -0.000685 12 H -0.003500 0.001330 0.000066 -0.000009 -0.000003 0.000508 13 H 0.024265 0.000586 0.000302 -0.000010 -0.000011 -0.001070 14 H 0.000586 0.001405 -0.000087 0.000004 0.000004 -0.000362 15 O 0.000302 -0.000087 0.005878 -0.000530 -0.000044 0.000980 16 O -0.000010 0.000004 -0.000530 0.000654 0.000063 0.000842 17 H -0.000011 0.000004 -0.000044 0.000063 0.000028 0.000137 18 O -0.001070 -0.000362 0.000980 0.000842 0.000137 0.075340 19 O 0.000149 0.000043 -0.001089 -0.000509 -0.000335 -0.011940 20 H -0.000024 0.000004 0.000014 0.000149 0.000015 0.000422 19 20 1 H 0.000143 0.000035 2 C -0.000396 0.000123 3 H -0.000006 0.000032 4 H -0.000030 -0.000026 5 C -0.003883 0.000695 6 H -0.000688 0.000115 7 C 0.002631 -0.001770 8 H 0.008114 -0.000490 9 C 0.003129 0.000625 10 H -0.000880 -0.000075 11 C -0.000126 -0.000079 12 H 0.000003 0.000006 13 H 0.000149 -0.000024 14 H 0.000043 0.000004 15 O -0.001089 0.000014 16 O -0.000509 0.000149 17 H -0.000335 0.000015 18 O -0.011940 0.000422 19 O 0.025215 0.001341 20 H 0.001341 -0.000355 Mulliken charges and spin densities: 1 2 1 H 0.333515 -0.012004 2 C -1.130487 0.016197 3 H 0.229434 -0.002137 4 H 0.211664 0.001450 5 C 0.525063 -0.008209 6 H 0.327867 -0.004415 7 C 0.813972 -0.047647 8 H 0.330448 0.020746 9 C -0.704841 1.054592 10 H 0.307027 -0.114691 11 C -0.701898 -0.039805 12 H 0.286711 0.033883 13 H 0.323133 0.035986 14 H 0.163361 0.003281 15 O -0.513907 0.004175 16 O -0.422599 -0.000234 17 H 0.263599 -0.000593 18 O -0.483206 0.037779 19 O -0.391703 0.020886 20 H 0.232846 0.000758 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.355874 0.003507 5 C 0.852930 -0.012624 7 C 1.144420 -0.026900 9 C -0.397815 0.939901 11 C 0.071308 0.033345 15 O -0.513907 0.004175 16 O -0.158999 -0.000827 18 O -0.483206 0.037779 19 O -0.158857 0.021644 Electronic spatial extent (au): = 1293.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0600 Y= 0.9023 Z= 0.0321 Tot= 2.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6345 YY= -59.0892 ZZ= -52.3892 XY= 4.6972 XZ= -0.1542 YZ= 0.8530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7365 YY= -3.7182 ZZ= 2.9817 XY= 4.6972 XZ= -0.1542 YZ= 0.8530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8463 YYY= 5.5756 ZZZ= -0.4545 XYY= -8.3947 XXY= -15.8804 XXZ= 1.4007 XZZ= -6.0875 YZZ= -7.2406 YYZ= -6.6907 XYZ= -3.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7865 YYYY= -598.0266 ZZZZ= -156.7876 XXXY= 29.3951 XXXZ= 1.9507 YYYX= -0.9614 YYYZ= 5.3986 ZZZX= 0.8564 ZZZY= 0.7736 XXYY= -246.2844 XXZZ= -171.1296 YYZZ= -118.0095 XXYZ= 1.7125 YYXZ= 6.5925 ZZXY= 3.6157 N-N= 5.144149813246D+02 E-N=-2.195962531269D+03 KE= 4.949948253075D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00102 4.54413 1.62146 1.51576 2 C(13) 0.00255 2.86895 1.02371 0.95698 3 H(1) -0.00001 -0.06296 -0.02247 -0.02100 4 H(1) 0.00052 2.31364 0.82556 0.77175 5 C(13) 0.01308 14.70316 5.24645 4.90444 6 H(1) -0.00025 -1.12883 -0.40279 -0.37654 7 C(13) -0.01765 -19.84265 -7.08035 -6.61880 8 H(1) 0.00131 5.86956 2.09441 1.95788 9 C(13) 0.03076 34.58226 12.33981 11.53540 10 H(1) -0.01352 -60.41538 -21.55771 -20.15240 11 C(13) -0.02685 -30.18686 -10.77142 -10.06925 12 H(1) 0.02453 109.62829 39.11810 36.56806 13 H(1) 0.01979 88.44009 31.55762 29.50044 14 H(1) 0.00085 3.78144 1.34931 1.26135 15 O(17) -0.00061 0.37132 0.13250 0.12386 16 O(17) 0.00107 -0.64716 -0.23092 -0.21587 17 H(1) 0.00002 0.08501 0.03033 0.02836 18 O(17) 0.12271 -74.38578 -26.54270 -24.81243 19 O(17) 0.00710 -4.30215 -1.53512 -1.43504 20 H(1) 0.00004 0.15728 0.05612 0.05246 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002987 0.010909 -0.007922 2 Atom 0.008196 -0.000602 -0.007595 3 Atom 0.002573 0.000720 -0.003292 4 Atom 0.000110 0.001702 -0.001812 5 Atom -0.001061 -0.003351 0.004411 6 Atom 0.000005 -0.004410 0.004405 7 Atom 0.014667 -0.007684 -0.006983 8 Atom 0.016133 -0.006954 -0.009180 9 Atom -0.547323 1.048570 -0.501247 10 Atom -0.053162 0.002033 0.051128 11 Atom -0.008645 0.008732 -0.000087 12 Atom -0.004502 -0.001096 0.005597 13 Atom -0.004510 -0.008672 0.013182 14 Atom 0.012029 -0.007125 -0.004904 15 Atom 0.010969 -0.004994 -0.005975 16 Atom 0.003471 -0.001716 -0.001756 17 Atom 0.003679 -0.001641 -0.002038 18 Atom -0.094062 0.021214 0.072848 19 Atom 0.038697 0.005988 -0.044685 20 Atom 0.001765 -0.002627 0.000862 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007184 0.001795 -0.003600 2 Atom -0.007705 0.003863 -0.002259 3 Atom -0.005326 -0.001501 0.001125 4 Atom -0.002993 0.001249 -0.001768 5 Atom -0.008515 0.012262 -0.014669 6 Atom -0.002708 0.006434 -0.003577 7 Atom -0.000937 0.005759 0.000342 8 Atom 0.003111 -0.008909 0.000079 9 Atom -0.131740 -0.022621 0.296266 10 Atom -0.014343 0.049854 -0.006687 11 Atom -0.000241 -0.013185 0.004437 12 Atom 0.004350 -0.007660 -0.011527 13 Atom -0.000386 -0.006821 0.005322 14 Atom 0.001716 -0.009199 0.000344 15 Atom -0.016076 0.013560 -0.007864 16 Atom -0.000586 0.000095 -0.000162 17 Atom 0.000028 -0.000302 0.000116 18 Atom -0.007509 -0.017102 0.117393 19 Atom 0.072751 0.017474 0.005387 20 Atom 0.002900 0.003656 -0.000915 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.620 -1.648 -1.541 -0.1528 0.1243 0.9804 1 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 0.9096 0.4054 0.0904 Bcc 0.0147 7.827 2.793 2.611 -0.3863 0.9056 -0.1750 Baa -0.0085 -1.146 -0.409 -0.382 -0.1765 0.1071 0.9784 2 C(13) Bbb -0.0051 -0.681 -0.243 -0.227 0.5029 0.8643 -0.0039 Bcc 0.0136 1.827 0.652 0.609 0.8461 -0.4914 0.2065 Baa -0.0038 -2.035 -0.726 -0.679 0.6289 0.6234 0.4646 3 H(1) Bbb -0.0036 -1.902 -0.679 -0.635 -0.1863 -0.4594 0.8685 Bcc 0.0074 3.938 1.405 1.313 0.7548 -0.6327 -0.1728 Baa -0.0025 -1.359 -0.485 -0.453 -0.0065 0.3802 0.9249 4 H(1) Bbb -0.0022 -1.159 -0.413 -0.386 0.8178 0.5343 -0.2139 Bcc 0.0047 2.518 0.898 0.840 -0.5755 0.7550 -0.3144 Baa -0.0147 -1.976 -0.705 -0.659 -0.1142 0.7518 0.6494 5 C(13) Bbb -0.0097 -1.302 -0.465 -0.434 0.8555 0.4068 -0.3204 Bcc 0.0244 3.278 1.170 1.094 0.5051 -0.5189 0.6896 Baa -0.0058 -3.086 -1.101 -1.029 0.2481 0.9523 0.1777 6 H(1) Bbb -0.0046 -2.445 -0.873 -0.816 0.7916 -0.0936 -0.6038 Bcc 0.0104 5.531 1.974 1.845 0.5584 -0.2905 0.7770 Baa -0.0087 -1.171 -0.418 -0.391 -0.2276 -0.4818 0.8462 7 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 -0.0868 0.8756 0.4752 Bcc 0.0161 2.165 0.772 0.722 0.9699 -0.0347 0.2411 Baa -0.0122 -6.513 -2.324 -2.173 0.3137 -0.1998 0.9283 8 H(1) Bbb -0.0071 -3.776 -1.347 -1.260 -0.0443 0.9735 0.2245 Bcc 0.0193 10.289 3.672 3.432 0.9485 0.1116 -0.2966 Baa -0.5590 -75.012 -26.766 -25.021 0.8737 0.1565 -0.4606 9 C(13) Bbb -0.5550 -74.480 -26.576 -24.844 0.4798 -0.1211 0.8690 Bcc 1.1140 149.492 53.342 49.865 -0.0802 0.9802 0.1809 Baa -0.0747 -39.859 -14.223 -13.295 0.9229 0.1413 -0.3581 10 H(1) Bbb 0.0017 0.896 0.320 0.299 -0.0706 0.9766 0.2033 Bcc 0.0730 38.963 13.903 12.997 0.3785 -0.1623 0.9113 Baa -0.0184 -2.475 -0.883 -0.826 0.7985 -0.0901 0.5952 11 C(13) Bbb 0.0055 0.738 0.263 0.246 0.4600 0.7292 -0.5067 Bcc 0.0129 1.738 0.620 0.580 -0.3884 0.6784 0.6237 Baa -0.0102 -5.460 -1.948 -1.821 0.3904 0.6440 0.6579 12 H(1) Bbb -0.0075 -3.984 -1.421 -1.329 0.8444 -0.5352 0.0228 Bcc 0.0177 9.444 3.370 3.150 -0.3668 -0.5466 0.7528 Baa -0.0102 -5.465 -1.950 -1.823 -0.2838 0.9139 -0.2903 13 H(1) Bbb -0.0063 -3.374 -1.204 -1.125 0.9091 0.3527 0.2217 Bcc 0.0166 8.838 3.154 2.948 -0.3050 0.2010 0.9309 Baa -0.0094 -5.015 -1.790 -1.673 0.3866 -0.4163 0.8229 14 H(1) Bbb -0.0068 -3.603 -1.286 -1.202 0.1153 0.9071 0.4047 Bcc 0.0162 8.618 3.075 2.875 0.9150 0.0616 -0.3987 Baa -0.0151 1.089 0.389 0.363 0.5881 0.7838 -0.1994 15 O(17) Bbb -0.0131 0.946 0.338 0.316 -0.2325 0.3999 0.8865 Bcc 0.0281 -2.036 -0.726 -0.679 0.7746 -0.4750 0.4175 Baa -0.0019 0.139 0.050 0.046 0.0674 0.7303 0.6798 16 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.0914 -0.6739 0.7331 Bcc 0.0035 -0.256 -0.091 -0.085 0.9935 -0.1115 0.0213 Baa -0.0021 -1.113 -0.397 -0.371 0.0518 -0.2556 0.9654 17 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.0094 0.9668 0.2555 Bcc 0.0037 1.972 0.704 0.658 0.9986 0.0042 -0.0525 Baa -0.0963 6.969 2.487 2.325 0.9765 -0.1180 0.1806 18 O(17) Bbb -0.0722 5.221 1.863 1.741 0.2046 0.7724 -0.6012 Bcc 0.1685 -12.190 -4.350 -4.066 -0.0686 0.6240 0.7784 Baa -0.0567 4.101 1.463 1.368 -0.5673 0.6111 0.5520 19 O(17) Bbb -0.0422 3.057 1.091 1.020 0.2682 -0.4967 0.8255 Bcc 0.0989 -7.158 -2.554 -2.388 0.7786 0.6163 0.1179 Baa -0.0052 -2.794 -0.997 -0.932 -0.5271 0.7352 0.4263 20 H(1) Bbb -0.0001 -0.057 -0.020 -0.019 -0.3424 -0.6428 0.6852 Bcc 0.0053 2.851 1.017 0.951 0.7778 0.2152 0.5905 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.96420877 25,2.4399295591,0.3329588567\C,-0.0787436562,2.1589424299,0.1897266909 \H,-0.5809458817,2.1946846218,1.1549177235\H,-0.5492786437,2.8838166,- 0.4720208629\C,-0.1778756319,0.7707114746,-0.4152745955\H,0.333779428, 0.7371813224,-1.3803621125\C,0.4336576758,-0.3059342165,0.4932923099\H ,-0.0816352857,-0.3115962818,1.4560976154\C,1.8950027495,-0.1165500461 ,0.7046033829\H,2.2848940572,-0.2837199938,1.697552686\C,2.8306323073, 0.1178714906,-0.4243320737\H,2.7012857619,1.1138202543,-0.8647097969\H ,2.6665155914,-0.5997347712,-1.2339342838\H,3.8665488751,0.0365867796, -0.1031215276\O,-1.5120070553,0.4534760541,-0.8027404775\O,-2.35227775 3,0.451272911,0.346581611\H,-2.2685612242,-0.4690783299,0.6368983993\O ,0.3096556639,-1.6208977421,-0.0819796803\O,-1.0346794957,-2.087571122 1,0.0519833424\H,-1.3927882552,-1.873741994,-0.8181152074\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8372961\S2=0.75489\S2-1=0.\S2A=0.75001 8\RMSD=4.292e-09\RMSF=4.404e-06\Dipole=0.8016684,0.3743036,0.015522\Qu adrupole=0.3847116,-2.5731475,2.1884359,3.5554172,-0.2135717,0.7573436 \PG=C01 [X(C5H11O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 5 days 23 hours 49 minutes 21.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 16:29:15 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.9642087725,2.4399295591,0.3329588567 C,0,-0.0787436562,2.1589424299,0.1897266909 H,0,-0.5809458817,2.1946846218,1.1549177235 H,0,-0.5492786437,2.8838166,-0.4720208629 C,0,-0.1778756319,0.7707114746,-0.4152745955 H,0,0.333779428,0.7371813224,-1.3803621125 C,0,0.4336576758,-0.3059342165,0.4932923099 H,0,-0.0816352857,-0.3115962818,1.4560976154 C,0,1.8950027495,-0.1165500461,0.7046033829 H,0,2.2848940572,-0.2837199938,1.697552686 C,0,2.8306323073,0.1178714906,-0.4243320737 H,0,2.7012857619,1.1138202543,-0.8647097969 H,0,2.6665155914,-0.5997347712,-1.2339342838 H,0,3.8665488751,0.0365867796,-0.1031215276 O,0,-1.5120070553,0.4534760541,-0.8027404775 O,0,-2.352277753,0.451272911,0.346581611 H,0,-2.2685612242,-0.4690783299,0.6368983993 O,0,0.3096556639,-1.6208977421,-0.0819796803 O,0,-1.0346794957,-2.0875711221,0.0519833424 H,0,-1.3927882552,-1.873741994,-0.8181152074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5176 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5358 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.425 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4886 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4406 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0798 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4849 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4237 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9687 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4293 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4548 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7819 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5384 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5266 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6932 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7909 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4593 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2984 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 111.913 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.3308 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 101.0333 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.1842 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7143 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.6859 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.677 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7989 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.8612 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 104.9099 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.73 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 122.0538 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.7407 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.9856 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3758 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.3348 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.3075 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3867 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2011 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.4751 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0931 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.9712 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.081 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.3879 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.6633 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -171.1186 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.5782 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.527 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 68.6911 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.6266 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.3222 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -51.1041 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 59.3586 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -63.3095 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 178.899 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.3748 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 58.957 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -58.8345 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -67.7145 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 169.6174 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 51.8259 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.3225 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) -179.8575 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) 64.957 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 139.0575 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -48.8812 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 16.4368 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -171.5019 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -99.2338 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 72.8275 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -75.6589 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 44.9697 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 161.975 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 70.9948 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -47.9004 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -168.7632 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -117.0992 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 124.0056 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 3.1428 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -89.0688 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 97.7331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.964209 2.439930 0.332959 2 6 0 -0.078744 2.158942 0.189727 3 1 0 -0.580946 2.194685 1.154918 4 1 0 -0.549279 2.883817 -0.472021 5 6 0 -0.177876 0.770711 -0.415275 6 1 0 0.333779 0.737181 -1.380362 7 6 0 0.433658 -0.305934 0.493292 8 1 0 -0.081635 -0.311596 1.456098 9 6 0 1.895003 -0.116550 0.704603 10 1 0 2.284894 -0.283720 1.697553 11 6 0 2.830632 0.117871 -0.424332 12 1 0 2.701286 1.113820 -0.864710 13 1 0 2.666516 -0.599735 -1.233934 14 1 0 3.866549 0.036587 -0.103122 15 8 0 -1.512007 0.453476 -0.802740 16 8 0 -2.352278 0.451273 0.346582 17 1 0 -2.268561 -0.469078 0.636898 18 8 0 0.309656 -1.620898 -0.081980 19 8 0 -1.034679 -2.087571 0.051983 20 1 0 -1.392788 -1.873742 -0.818115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089596 0.000000 3 H 1.767276 1.088613 0.000000 4 H 1.770783 1.088465 1.767154 0.000000 5 C 2.156502 1.517577 2.157700 2.146246 0.000000 6 H 2.496450 2.157952 3.064096 2.492573 1.092844 7 C 2.801242 2.535808 2.778536 3.474551 1.535784 8 H 3.150575 2.776196 2.573221 3.761249 2.163952 9 C 2.745922 3.055919 3.416857 4.044893 2.517575 10 H 3.320330 3.718457 3.827529 4.772093 3.411906 11 C 3.073919 3.606592 4.294886 4.367668 3.078539 12 H 2.492070 3.151615 4.002525 3.721997 2.934158 13 H 3.820021 4.144099 4.905242 4.801768 3.261731 14 H 3.793389 4.489486 5.101006 5.267099 4.122347 15 O 3.371566 2.438822 2.780487 2.634915 1.425017 16 O 3.867043 2.847753 2.613524 3.136588 2.326046 17 H 4.359531 3.449892 3.195626 3.927791 2.648606 18 O 4.134118 3.809445 4.108741 4.602429 2.463446 19 O 4.957092 4.354959 4.445228 5.022439 3.020302 20 H 5.048581 4.359473 4.593914 4.844136 2.937929 6 7 8 9 10 6 H 0.000000 7 C 2.146776 0.000000 8 H 3.052541 1.092041 0.000000 9 C 2.741050 1.488640 2.123649 0.000000 10 H 3.784527 2.208577 2.378979 1.079773 0.000000 11 C 2.744415 2.601371 3.493102 1.484874 2.227443 12 H 2.452109 3.000335 3.893919 2.150964 2.948167 13 H 2.692665 2.838183 3.856375 2.141641 2.973065 14 H 3.821340 3.501110 4.259173 2.136086 2.417986 15 O 1.954754 2.458051 2.780944 3.768916 4.605582 16 O 3.206085 2.890731 2.639851 4.299999 4.885560 17 H 3.506648 2.710946 2.340627 4.179010 4.679028 18 O 2.692010 1.440640 2.057440 2.322736 2.975961 19 O 3.450148 2.350531 2.456403 3.590804 4.120843 20 H 3.180264 2.741116 3.054745 4.026905 4.730973 11 12 13 14 15 11 C 0.000000 12 H 1.096621 0.000000 13 H 1.094234 1.753227 0.000000 14 H 1.087615 1.760195 1.767406 0.000000 15 O 4.371995 4.265177 4.330731 5.439865 0.000000 16 O 5.250526 5.238769 5.365718 6.248840 1.423728 17 H 5.241421 5.427686 5.279400 6.200234 1.869770 18 O 3.081533 3.716348 2.815060 3.924180 2.853240 19 O 4.475655 5.004665 4.191192 5.343982 2.723108 20 H 4.686029 5.068446 4.274804 5.641028 2.330320 16 17 18 19 20 16 O 0.000000 17 H 0.968679 0.000000 18 O 3.400507 2.913876 0.000000 19 O 2.875514 2.117571 1.429324 0.000000 20 H 2.771792 2.203888 1.871935 0.964902 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.017043 2.421513 0.367265 2 6 0 -0.033850 2.167746 0.231450 3 1 0 -0.524037 2.198098 1.202982 4 1 0 -0.494549 2.915166 -0.411880 5 6 0 -0.172793 0.793230 -0.396594 6 1 0 0.326898 0.764864 -1.368095 7 6 0 0.423316 -0.313524 0.485666 8 1 0 -0.080968 -0.324207 1.454241 9 6 0 1.891057 -0.162379 0.682998 10 1 0 2.288152 -0.356340 1.668190 11 6 0 2.819070 0.070032 -0.452619 12 1 0 2.708397 1.076435 -0.873903 13 1 0 2.628755 -0.628978 -1.272689 14 1 0 3.856356 -0.041320 -0.145137 15 8 0 -1.518406 0.514433 -0.773786 16 8 0 -2.345349 0.511533 0.385161 17 1 0 -2.280204 -0.415559 0.658282 18 8 0 0.261589 -1.614748 -0.111077 19 8 0 -1.091833 -2.051967 0.030542 20 1 0 -1.454651 -1.814303 -0.831383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0587512 1.3774211 0.9410602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.4277227855 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4149813246 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.64D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837296134 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.72021417D+02 **** Warning!!: The largest beta MO coefficient is 0.77952795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.78D+01 1.17D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.61D+00 3.03D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-01 7.63D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-03 9.55D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.16D-05 9.42D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.90D-07 7.91D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.55D-09 1.10D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-11 6.68D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.86D-13 5.95D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-14 1.04D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.42D-15 2.83D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 83.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32114 -19.31887 -19.31881 -19.30738 -10.35281 Alpha occ. eigenvalues -- -10.35175 -10.31613 -10.29388 -10.28248 -1.24881 Alpha occ. eigenvalues -- -1.23280 -1.03779 -1.01262 -0.90376 -0.85508 Alpha occ. eigenvalues -- -0.79422 -0.73238 -0.67086 -0.64978 -0.62449 Alpha occ. eigenvalues -- -0.59003 -0.58759 -0.55171 -0.54698 -0.52607 Alpha occ. eigenvalues -- -0.51488 -0.50615 -0.48789 -0.47872 -0.47244 Alpha occ. eigenvalues -- -0.45169 -0.43763 -0.40230 -0.39237 -0.38054 Alpha occ. eigenvalues -- -0.35169 -0.29938 Alpha virt. eigenvalues -- 0.02748 0.03349 0.03824 0.03988 0.05225 Alpha virt. eigenvalues -- 0.05609 0.05710 0.05953 0.06883 0.07852 Alpha virt. eigenvalues -- 0.08177 0.09404 0.09761 0.10644 0.11035 Alpha virt. eigenvalues -- 0.11272 0.11486 0.11699 0.12238 0.12398 Alpha virt. eigenvalues -- 0.12729 0.13520 0.14354 0.14688 0.15250 Alpha virt. eigenvalues -- 0.15445 0.15976 0.16338 0.16891 0.18151 Alpha virt. eigenvalues -- 0.18643 0.19118 0.19194 0.19617 0.20042 Alpha virt. eigenvalues -- 0.20807 0.21144 0.21610 0.21667 0.22680 Alpha virt. eigenvalues -- 0.23367 0.24636 0.24662 0.25285 0.25607 Alpha virt. eigenvalues -- 0.26066 0.26550 0.26912 0.27585 0.27898 Alpha virt. eigenvalues -- 0.28759 0.29131 0.29251 0.29963 0.30735 Alpha virt. eigenvalues -- 0.30898 0.31447 0.31683 0.32120 0.32364 Alpha virt. eigenvalues -- 0.33497 0.34072 0.34581 0.35115 0.35377 Alpha virt. eigenvalues -- 0.36395 0.36576 0.37228 0.37598 0.38121 Alpha virt. eigenvalues -- 0.38504 0.39030 0.39352 0.39977 0.40490 Alpha virt. eigenvalues -- 0.41085 0.41410 0.41910 0.42308 0.42947 Alpha virt. eigenvalues -- 0.43156 0.43952 0.44154 0.44727 0.45286 Alpha virt. eigenvalues -- 0.45597 0.46264 0.47191 0.47632 0.48198 Alpha virt. eigenvalues -- 0.48606 0.48746 0.49378 0.49774 0.50152 Alpha virt. eigenvalues -- 0.50202 0.51258 0.51968 0.52127 0.53340 Alpha virt. eigenvalues -- 0.53643 0.53815 0.54294 0.54900 0.55023 Alpha virt. eigenvalues -- 0.56144 0.56404 0.56566 0.57741 0.58025 Alpha virt. eigenvalues -- 0.58032 0.58658 0.60121 0.61056 0.61640 Alpha virt. eigenvalues -- 0.62240 0.62562 0.64537 0.64545 0.65557 Alpha virt. eigenvalues -- 0.66162 0.66434 0.67493 0.68009 0.68575 Alpha virt. eigenvalues -- 0.69225 0.69893 0.70696 0.71486 0.72514 Alpha virt. eigenvalues -- 0.72866 0.73223 0.74560 0.74955 0.76250 Alpha virt. eigenvalues -- 0.76524 0.77781 0.78850 0.79335 0.79659 Alpha virt. eigenvalues -- 0.80353 0.81158 0.81461 0.82600 0.83728 Alpha virt. eigenvalues -- 0.84291 0.84672 0.85417 0.85612 0.86893 Alpha virt. eigenvalues -- 0.87387 0.88211 0.88340 0.89139 0.89410 Alpha virt. eigenvalues -- 0.89935 0.90260 0.91753 0.91896 0.92752 Alpha virt. eigenvalues -- 0.93262 0.93671 0.94159 0.95044 0.95816 Alpha virt. eigenvalues -- 0.97160 0.97429 0.97843 0.98311 0.98485 Alpha virt. eigenvalues -- 0.99045 0.99667 1.00533 1.01961 1.02202 Alpha virt. eigenvalues -- 1.02715 1.02858 1.04522 1.05240 1.05729 Alpha virt. eigenvalues -- 1.06288 1.06863 1.07690 1.08311 1.08819 Alpha virt. eigenvalues -- 1.09127 1.09586 1.10445 1.11176 1.11844 Alpha virt. eigenvalues -- 1.12550 1.13812 1.14050 1.14614 1.15039 Alpha virt. eigenvalues -- 1.16127 1.16481 1.17525 1.18454 1.19578 Alpha virt. eigenvalues -- 1.20046 1.20508 1.21090 1.21428 1.22575 Alpha virt. eigenvalues -- 1.22711 1.24350 1.25118 1.25484 1.26629 Alpha virt. eigenvalues -- 1.26984 1.28415 1.29130 1.29414 1.30192 Alpha virt. eigenvalues -- 1.30857 1.31383 1.32448 1.33419 1.34604 Alpha virt. eigenvalues -- 1.34889 1.35511 1.35969 1.36661 1.37398 Alpha virt. eigenvalues -- 1.37960 1.39523 1.40177 1.40668 1.41459 Alpha virt. eigenvalues -- 1.41744 1.43205 1.44175 1.45169 1.45314 Alpha virt. eigenvalues -- 1.47138 1.47412 1.47884 1.49456 1.50061 Alpha virt. eigenvalues -- 1.50912 1.51781 1.52760 1.52988 1.53565 Alpha virt. eigenvalues -- 1.54134 1.55454 1.56058 1.56509 1.57019 Alpha virt. eigenvalues -- 1.57693 1.58289 1.58752 1.59826 1.61105 Alpha virt. eigenvalues -- 1.61723 1.61963 1.62636 1.64175 1.65287 Alpha virt. eigenvalues -- 1.65483 1.66815 1.67323 1.67933 1.68978 Alpha virt. eigenvalues -- 1.70157 1.70325 1.71295 1.71655 1.72798 Alpha virt. eigenvalues -- 1.73820 1.75329 1.75812 1.76260 1.76745 Alpha virt. eigenvalues -- 1.77397 1.77923 1.78014 1.79391 1.80461 Alpha virt. eigenvalues -- 1.80803 1.82025 1.83897 1.84518 1.85543 Alpha virt. eigenvalues -- 1.86143 1.87131 1.88955 1.89630 1.90669 Alpha virt. eigenvalues -- 1.91216 1.91734 1.93611 1.94288 1.95031 Alpha virt. eigenvalues -- 1.95993 1.96799 1.96951 1.97847 1.98966 Alpha virt. eigenvalues -- 2.00962 2.01865 2.03417 2.05302 2.06910 Alpha virt. eigenvalues -- 2.08117 2.09641 2.10018 2.10657 2.11663 Alpha virt. eigenvalues -- 2.12291 2.13068 2.14334 2.15771 2.16873 Alpha virt. eigenvalues -- 2.17970 2.18077 2.19885 2.20734 2.21615 Alpha virt. eigenvalues -- 2.23643 2.24156 2.25379 2.26386 2.26921 Alpha virt. eigenvalues -- 2.27684 2.28724 2.30006 2.31313 2.31859 Alpha virt. eigenvalues -- 2.32610 2.33629 2.34333 2.36480 2.37386 Alpha virt. eigenvalues -- 2.38344 2.40564 2.41742 2.41972 2.43822 Alpha virt. eigenvalues -- 2.44145 2.46517 2.49081 2.50676 2.52743 Alpha virt. eigenvalues -- 2.54013 2.57669 2.58924 2.59958 2.60087 Alpha virt. eigenvalues -- 2.61347 2.61909 2.63981 2.66467 2.69484 Alpha virt. eigenvalues -- 2.70805 2.71541 2.71843 2.73823 2.76243 Alpha virt. eigenvalues -- 2.77647 2.78583 2.81931 2.83146 2.86205 Alpha virt. eigenvalues -- 2.86718 2.88238 2.90990 2.91386 2.92409 Alpha virt. eigenvalues -- 2.95039 2.95311 2.96692 3.01634 3.02641 Alpha virt. eigenvalues -- 3.04651 3.04932 3.06744 3.09318 3.13274 Alpha virt. eigenvalues -- 3.14433 3.16128 3.17037 3.18452 3.18917 Alpha virt. eigenvalues -- 3.19942 3.22006 3.22506 3.24318 3.25735 Alpha virt. eigenvalues -- 3.27092 3.29472 3.30706 3.32050 3.34442 Alpha virt. eigenvalues -- 3.35386 3.37259 3.38453 3.39516 3.40731 Alpha virt. eigenvalues -- 3.42874 3.44199 3.45021 3.46362 3.48082 Alpha virt. eigenvalues -- 3.48935 3.50081 3.51817 3.52892 3.54079 Alpha virt. eigenvalues -- 3.55115 3.56002 3.56497 3.58879 3.60452 Alpha virt. eigenvalues -- 3.61299 3.61952 3.64559 3.65505 3.67169 Alpha virt. eigenvalues -- 3.68702 3.69498 3.70465 3.71456 3.73107 Alpha virt. eigenvalues -- 3.74506 3.74722 3.76098 3.77720 3.79754 Alpha virt. eigenvalues -- 3.80634 3.81572 3.83602 3.85205 3.86580 Alpha virt. eigenvalues -- 3.87446 3.89877 3.90788 3.91795 3.93573 Alpha virt. eigenvalues -- 3.94611 3.96270 3.96775 4.00269 4.01018 Alpha virt. eigenvalues -- 4.01622 4.03047 4.04540 4.04878 4.06215 Alpha virt. eigenvalues -- 4.07644 4.08241 4.09984 4.11887 4.12978 Alpha virt. eigenvalues -- 4.13472 4.14714 4.15222 4.17264 4.19377 Alpha virt. eigenvalues -- 4.19452 4.20989 4.22320 4.24420 4.25263 Alpha virt. eigenvalues -- 4.27142 4.27668 4.28297 4.30644 4.32412 Alpha virt. eigenvalues -- 4.32945 4.34257 4.36959 4.37900 4.39582 Alpha virt. eigenvalues -- 4.41448 4.42982 4.45266 4.46631 4.48614 Alpha virt. eigenvalues -- 4.48850 4.50494 4.51522 4.52171 4.54341 Alpha virt. eigenvalues -- 4.57135 4.59969 4.60474 4.61797 4.63531 Alpha virt. eigenvalues -- 4.64428 4.65938 4.67652 4.68251 4.69239 Alpha virt. eigenvalues -- 4.70769 4.71905 4.72696 4.74107 4.75399 Alpha virt. eigenvalues -- 4.78663 4.79675 4.81066 4.83178 4.85156 Alpha virt. eigenvalues -- 4.87268 4.88321 4.91491 4.92847 4.95659 Alpha virt. eigenvalues -- 4.96696 4.98437 4.99431 5.00163 5.02589 Alpha virt. eigenvalues -- 5.03032 5.05423 5.06455 5.08957 5.10771 Alpha virt. eigenvalues -- 5.13090 5.14485 5.14843 5.15608 5.18095 Alpha virt. eigenvalues -- 5.19898 5.21129 5.21994 5.22640 5.23688 Alpha virt. eigenvalues -- 5.24353 5.26865 5.28594 5.30127 5.30976 Alpha virt. eigenvalues -- 5.35637 5.37049 5.37960 5.38909 5.42390 Alpha virt. eigenvalues -- 5.44554 5.47486 5.50698 5.52285 5.53571 Alpha virt. eigenvalues -- 5.56547 5.60114 5.62833 5.65489 5.69374 Alpha virt. eigenvalues -- 5.72481 5.76744 5.78674 5.82319 5.87065 Alpha virt. eigenvalues -- 5.91894 5.92580 5.95489 5.96112 5.97829 Alpha virt. eigenvalues -- 5.99944 6.05274 6.06770 6.13143 6.15722 Alpha virt. eigenvalues -- 6.17763 6.29048 6.30698 6.31585 6.37791 Alpha virt. eigenvalues -- 6.42287 6.44713 6.46398 6.49987 6.51198 Alpha virt. eigenvalues -- 6.52913 6.54490 6.56240 6.57183 6.62361 Alpha virt. eigenvalues -- 6.63335 6.64969 6.66932 6.69391 6.72414 Alpha virt. eigenvalues -- 6.75594 6.77375 6.83146 6.84357 6.90340 Alpha virt. eigenvalues -- 6.92015 6.95454 6.96630 6.97620 6.98999 Alpha virt. eigenvalues -- 7.00614 7.04032 7.04839 7.05852 7.09955 Alpha virt. eigenvalues -- 7.10314 7.13148 7.15784 7.16371 7.20450 Alpha virt. eigenvalues -- 7.30312 7.32437 7.34300 7.44413 7.44975 Alpha virt. eigenvalues -- 7.47935 7.63465 7.69070 7.73054 7.76245 Alpha virt. eigenvalues -- 7.80981 7.85318 8.21469 8.25337 8.38653 Alpha virt. eigenvalues -- 8.41517 14.83170 15.39473 15.55934 15.90896 Alpha virt. eigenvalues -- 16.60115 17.27707 17.60068 18.65650 19.43032 Beta occ. eigenvalues -- -19.31970 -19.31876 -19.31835 -19.30737 -10.35357 Beta occ. eigenvalues -- -10.35146 -10.30506 -10.29458 -10.28240 -1.24739 Beta occ. eigenvalues -- -1.23145 -1.03487 -1.01108 -0.89009 -0.84871 Beta occ. eigenvalues -- -0.79133 -0.72392 -0.65786 -0.64703 -0.62264 Beta occ. eigenvalues -- -0.58766 -0.58405 -0.54732 -0.54332 -0.52383 Beta occ. eigenvalues -- -0.50516 -0.50175 -0.48518 -0.47687 -0.46814 Beta occ. eigenvalues -- -0.44736 -0.43529 -0.39941 -0.39140 -0.37987 Beta occ. eigenvalues -- -0.34966 Beta virt. eigenvalues -- -0.00925 0.03024 0.03610 0.03903 0.04144 Beta virt. eigenvalues -- 0.05411 0.05774 0.05972 0.06113 0.07032 Beta virt. eigenvalues -- 0.07974 0.08388 0.09719 0.09905 0.10924 Beta virt. eigenvalues -- 0.11179 0.11603 0.11836 0.11875 0.12493 Beta virt. eigenvalues -- 0.12710 0.12884 0.13682 0.14548 0.14848 Beta virt. eigenvalues -- 0.15374 0.15645 0.16265 0.16531 0.17055 Beta virt. eigenvalues -- 0.18257 0.18772 0.19249 0.19347 0.19795 Beta virt. eigenvalues -- 0.20161 0.20866 0.21356 0.21694 0.21829 Beta virt. eigenvalues -- 0.23155 0.23548 0.24757 0.24778 0.25446 Beta virt. eigenvalues -- 0.25745 0.26196 0.26703 0.27130 0.27744 Beta virt. eigenvalues -- 0.28220 0.28910 0.29355 0.29565 0.30085 Beta virt. eigenvalues -- 0.30855 0.31164 0.31536 0.31813 0.32467 Beta virt. eigenvalues -- 0.32691 0.33621 0.34145 0.34613 0.35218 Beta virt. eigenvalues -- 0.35622 0.36538 0.36729 0.37338 0.37673 Beta virt. eigenvalues -- 0.38233 0.38592 0.39244 0.39571 0.40130 Beta virt. eigenvalues -- 0.40656 0.41198 0.41752 0.42190 0.42395 Beta virt. eigenvalues -- 0.43111 0.43324 0.44043 0.44237 0.44808 Beta virt. eigenvalues -- 0.45386 0.45719 0.46566 0.47249 0.47746 Beta virt. eigenvalues -- 0.48323 0.48627 0.48832 0.49602 0.49946 Beta virt. eigenvalues -- 0.50190 0.50213 0.51285 0.52135 0.52202 Beta virt. eigenvalues -- 0.53418 0.53753 0.53956 0.54476 0.55000 Beta virt. eigenvalues -- 0.55109 0.56250 0.56496 0.56598 0.57750 Beta virt. eigenvalues -- 0.58086 0.58124 0.58725 0.60135 0.61149 Beta virt. eigenvalues -- 0.61682 0.62384 0.62733 0.64511 0.64577 Beta virt. eigenvalues -- 0.65661 0.66386 0.66461 0.67528 0.68335 Beta virt. eigenvalues -- 0.68593 0.69419 0.70040 0.70768 0.71515 Beta virt. eigenvalues -- 0.72529 0.73112 0.73311 0.74746 0.75039 Beta virt. eigenvalues -- 0.76379 0.76635 0.77831 0.78876 0.79419 Beta virt. eigenvalues -- 0.79919 0.80506 0.81193 0.81468 0.82679 Beta virt. eigenvalues -- 0.83773 0.84361 0.84727 0.85485 0.85665 Beta virt. eigenvalues -- 0.86981 0.87449 0.88289 0.88437 0.89217 Beta virt. eigenvalues -- 0.89630 0.89977 0.90266 0.91837 0.91995 Beta virt. eigenvalues -- 0.92829 0.93369 0.93761 0.94212 0.95025 Beta virt. eigenvalues -- 0.95893 0.97243 0.97504 0.97931 0.98531 Beta virt. eigenvalues -- 0.98667 0.99152 0.99733 1.00635 1.02020 Beta virt. eigenvalues -- 1.02350 1.02719 1.02918 1.04570 1.05420 Beta virt. eigenvalues -- 1.05869 1.06328 1.06867 1.07687 1.08352 Beta virt. eigenvalues -- 1.08876 1.09207 1.09661 1.10461 1.11285 Beta virt. eigenvalues -- 1.11827 1.12542 1.13936 1.14081 1.14630 Beta virt. eigenvalues -- 1.15044 1.16191 1.16529 1.17569 1.18403 Beta virt. eigenvalues -- 1.19591 1.20048 1.20560 1.21084 1.21428 Beta virt. eigenvalues -- 1.22628 1.22693 1.24490 1.25173 1.25558 Beta virt. eigenvalues -- 1.26698 1.26971 1.28501 1.29057 1.29409 Beta virt. eigenvalues -- 1.30158 1.30846 1.31479 1.32492 1.33487 Beta virt. eigenvalues -- 1.34648 1.35059 1.35583 1.36112 1.36770 Beta virt. eigenvalues -- 1.37561 1.38152 1.39592 1.40218 1.40801 Beta virt. eigenvalues -- 1.41549 1.41798 1.43304 1.44287 1.45252 Beta virt. eigenvalues -- 1.45396 1.47223 1.47404 1.48123 1.49529 Beta virt. eigenvalues -- 1.50380 1.50936 1.51893 1.52811 1.53038 Beta virt. eigenvalues -- 1.53733 1.54196 1.55606 1.56213 1.56635 Beta virt. eigenvalues -- 1.57144 1.57737 1.58527 1.58953 1.59915 Beta virt. eigenvalues -- 1.61157 1.61889 1.62037 1.62738 1.64332 Beta virt. eigenvalues -- 1.65404 1.65701 1.67279 1.67388 1.67990 Beta virt. eigenvalues -- 1.69100 1.70244 1.70594 1.71493 1.71774 Beta virt. eigenvalues -- 1.72917 1.73855 1.75497 1.75866 1.76371 Beta virt. eigenvalues -- 1.76855 1.77549 1.78118 1.78382 1.79476 Beta virt. eigenvalues -- 1.80598 1.80857 1.82172 1.84227 1.84706 Beta virt. eigenvalues -- 1.85677 1.86248 1.87574 1.89075 1.89918 Beta virt. eigenvalues -- 1.90747 1.91573 1.92140 1.93732 1.94415 Beta virt. eigenvalues -- 1.95166 1.96172 1.96936 1.97289 1.98021 Beta virt. eigenvalues -- 1.99061 2.01079 2.02046 2.03601 2.05588 Beta virt. eigenvalues -- 2.07180 2.08234 2.09695 2.10122 2.10798 Beta virt. eigenvalues -- 2.11783 2.12517 2.13302 2.14646 2.15743 Beta virt. eigenvalues -- 2.16945 2.18074 2.18196 2.20044 2.20845 Beta virt. eigenvalues -- 2.21735 2.23709 2.24248 2.25486 2.26733 Beta virt. eigenvalues -- 2.26986 2.27775 2.28935 2.30275 2.31430 Beta virt. eigenvalues -- 2.32039 2.32782 2.33817 2.34399 2.36629 Beta virt. eigenvalues -- 2.37644 2.38449 2.40723 2.41914 2.42179 Beta virt. eigenvalues -- 2.43901 2.44258 2.46603 2.49327 2.50880 Beta virt. eigenvalues -- 2.52821 2.54287 2.57735 2.59083 2.60150 Beta virt. eigenvalues -- 2.60222 2.61701 2.62073 2.64082 2.66640 Beta virt. eigenvalues -- 2.69571 2.70887 2.71748 2.72000 2.73964 Beta virt. eigenvalues -- 2.76338 2.77747 2.78767 2.82179 2.83249 Beta virt. eigenvalues -- 2.86378 2.86983 2.88370 2.91111 2.91549 Beta virt. eigenvalues -- 2.92549 2.95219 2.95454 2.96931 3.01800 Beta virt. eigenvalues -- 3.02811 3.04917 3.05161 3.07218 3.09674 Beta virt. eigenvalues -- 3.14006 3.14636 3.16293 3.17728 3.18918 Beta virt. eigenvalues -- 3.19400 3.20947 3.22191 3.22996 3.24985 Beta virt. eigenvalues -- 3.26407 3.27557 3.30093 3.31232 3.32348 Beta virt. eigenvalues -- 3.34707 3.36306 3.37857 3.38997 3.40071 Beta virt. eigenvalues -- 3.41023 3.43523 3.44455 3.45314 3.46545 Beta virt. eigenvalues -- 3.48411 3.49306 3.50688 3.52032 3.53012 Beta virt. eigenvalues -- 3.54662 3.55400 3.56364 3.57075 3.59183 Beta virt. eigenvalues -- 3.60996 3.62244 3.62503 3.65500 3.66744 Beta virt. eigenvalues -- 3.67759 3.68943 3.69923 3.71256 3.71807 Beta virt. eigenvalues -- 3.73660 3.74771 3.75130 3.76376 3.77875 Beta virt. eigenvalues -- 3.79978 3.81117 3.81783 3.84617 3.85534 Beta virt. eigenvalues -- 3.86930 3.87983 3.90293 3.91297 3.92484 Beta virt. eigenvalues -- 3.94031 3.95098 3.96508 3.97346 4.00761 Beta virt. eigenvalues -- 4.01333 4.01844 4.03267 4.04707 4.05290 Beta virt. eigenvalues -- 4.06523 4.07929 4.08536 4.10231 4.12225 Beta virt. eigenvalues -- 4.13307 4.13683 4.14964 4.15370 4.17511 Beta virt. eigenvalues -- 4.19642 4.20177 4.21315 4.22568 4.24667 Beta virt. eigenvalues -- 4.25664 4.27493 4.27960 4.28932 4.31291 Beta virt. eigenvalues -- 4.32659 4.33231 4.34633 4.37280 4.38104 Beta virt. eigenvalues -- 4.40044 4.41768 4.43425 4.45490 4.46926 Beta virt. eigenvalues -- 4.48859 4.49084 4.51029 4.51699 4.52266 Beta virt. eigenvalues -- 4.54610 4.57389 4.60327 4.60764 4.62299 Beta virt. eigenvalues -- 4.63788 4.64799 4.66215 4.68006 4.68457 Beta virt. eigenvalues -- 4.69335 4.71162 4.72038 4.73022 4.74297 Beta virt. eigenvalues -- 4.75549 4.79052 4.79970 4.81500 4.83389 Beta virt. eigenvalues -- 4.85329 4.87815 4.88548 4.91600 4.93126 Beta virt. eigenvalues -- 4.95856 4.96882 4.98679 4.99705 5.00378 Beta virt. eigenvalues -- 5.02672 5.03175 5.05610 5.06626 5.09158 Beta virt. eigenvalues -- 5.10966 5.13220 5.14651 5.15024 5.15957 Beta virt. eigenvalues -- 5.18277 5.20284 5.21497 5.22289 5.23047 Beta virt. eigenvalues -- 5.23930 5.24580 5.27029 5.28723 5.30263 Beta virt. eigenvalues -- 5.31208 5.35991 5.37202 5.38192 5.39075 Beta virt. eigenvalues -- 5.42522 5.44750 5.47620 5.50986 5.52510 Beta virt. eigenvalues -- 5.53963 5.56769 5.60312 5.62991 5.65574 Beta virt. eigenvalues -- 5.69544 5.72660 5.77039 5.78975 5.82488 Beta virt. eigenvalues -- 5.87294 5.92175 5.92864 5.95598 5.96260 Beta virt. eigenvalues -- 5.97978 6.00362 6.05583 6.06845 6.13218 Beta virt. eigenvalues -- 6.15768 6.17859 6.29102 6.30921 6.31890 Beta virt. eigenvalues -- 6.37882 6.42344 6.44771 6.46428 6.50175 Beta virt. eigenvalues -- 6.51316 6.53061 6.54521 6.56316 6.57284 Beta virt. eigenvalues -- 6.62397 6.63431 6.65000 6.67038 6.69536 Beta virt. eigenvalues -- 6.72460 6.75739 6.77443 6.83184 6.84446 Beta virt. eigenvalues -- 6.90382 6.92134 6.95514 6.96707 6.97697 Beta virt. eigenvalues -- 6.99051 7.00682 7.04169 7.04887 7.06017 Beta virt. eigenvalues -- 7.10048 7.10391 7.13244 7.15835 7.16467 Beta virt. eigenvalues -- 7.20573 7.30482 7.32511 7.34452 7.44677 Beta virt. eigenvalues -- 7.45046 7.47976 7.63621 7.69112 7.73088 Beta virt. eigenvalues -- 7.76363 7.81183 7.85404 8.21631 8.25348 Beta virt. eigenvalues -- 8.38726 8.41597 14.83517 15.39507 15.55966 Beta virt. eigenvalues -- 15.91017 16.61267 17.28044 17.60129 18.65751 Beta virt. eigenvalues -- 19.43281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391834 0.325446 -0.008562 -0.027107 -0.006177 0.010842 2 C 0.325446 6.108553 0.409580 0.479457 -0.275184 -0.128415 3 H -0.008562 0.409580 0.389981 0.008536 0.002069 -0.002033 4 H -0.027107 0.479457 0.008536 0.403794 -0.053869 -0.039901 5 C -0.006177 -0.275184 0.002069 -0.053869 6.201769 0.318887 6 H 0.010842 -0.128415 -0.002033 -0.039901 0.318887 0.631931 7 C -0.033260 0.164435 -0.008766 0.006815 -0.205018 -0.077520 8 H 0.016455 -0.064292 -0.042619 -0.010944 -0.179084 0.004694 9 C -0.014802 0.013335 0.011436 0.015154 0.092711 -0.042713 10 H -0.008026 0.011103 0.004864 0.001919 0.042788 0.003139 11 C 0.010092 0.011494 -0.002744 -0.004237 -0.119196 -0.004028 12 H 0.004508 -0.000684 -0.000299 -0.001268 -0.026846 -0.005568 13 H 0.000869 0.003455 -0.000341 -0.000189 -0.022411 -0.006919 14 H -0.000419 -0.000871 -0.000018 -0.000158 0.012602 0.004662 15 O -0.001534 0.035597 -0.008650 0.008816 -0.367397 -0.037461 16 O 0.004663 0.036276 0.010724 0.002959 -0.124622 -0.003792 17 H -0.001789 -0.002785 0.001821 -0.000288 0.052887 0.007693 18 O 0.003147 -0.000383 0.004668 -0.003118 0.083777 0.049540 19 O 0.000152 0.008236 0.001473 0.001689 0.030683 -0.008287 20 H 0.000154 -0.003868 -0.000555 0.000275 0.016569 -0.002619 7 8 9 10 11 12 1 H -0.033260 0.016455 -0.014802 -0.008026 0.010092 0.004508 2 C 0.164435 -0.064292 0.013335 0.011103 0.011494 -0.000684 3 H -0.008766 -0.042619 0.011436 0.004864 -0.002744 -0.000299 4 H 0.006815 -0.010944 0.015154 0.001919 -0.004237 -0.001268 5 C -0.205018 -0.179084 0.092711 0.042788 -0.119196 -0.026846 6 H -0.077520 0.004694 -0.042713 0.003139 -0.004028 -0.005568 7 C 5.742506 0.537098 -0.497811 -0.244238 0.100506 0.011380 8 H 0.537098 1.136676 -0.507408 -0.163075 0.039415 0.006118 9 C -0.497811 -0.507408 7.559047 0.346675 -0.267000 -0.016312 10 H -0.244238 -0.163075 0.346675 0.884675 -0.144766 -0.009875 11 C 0.100506 0.039415 -0.267000 -0.144766 5.885332 0.371164 12 H 0.011380 0.006118 -0.016312 -0.009875 0.371164 0.390390 13 H -0.002354 0.004858 -0.001044 -0.003230 0.352778 0.023158 14 H 0.008182 0.002380 -0.048495 -0.033129 0.458351 -0.031475 15 O 0.032248 0.106664 -0.022953 -0.009890 0.012721 0.001762 16 O 0.014953 -0.063283 0.023730 0.003700 -0.000070 -0.000229 17 H -0.007000 -0.020227 -0.004596 0.001460 0.000360 0.000010 18 O -0.279168 -0.062792 0.054444 0.005332 0.003917 -0.002589 19 O -0.056356 -0.072400 0.004053 0.002793 -0.003626 0.000005 20 H -0.020603 0.001316 0.007389 0.000752 0.001433 -0.000062 13 14 15 16 17 18 1 H 0.000869 -0.000419 -0.001534 0.004663 -0.001789 0.003147 2 C 0.003455 -0.000871 0.035597 0.036276 -0.002785 -0.000383 3 H -0.000341 -0.000018 -0.008650 0.010724 0.001821 0.004668 4 H -0.000189 -0.000158 0.008816 0.002959 -0.000288 -0.003118 5 C -0.022411 0.012602 -0.367397 -0.124622 0.052887 0.083777 6 H -0.006919 0.004662 -0.037461 -0.003792 0.007693 0.049540 7 C -0.002354 0.008182 0.032248 0.014953 -0.007000 -0.279168 8 H 0.004858 0.002380 0.106664 -0.063283 -0.020227 -0.062792 9 C -0.001044 -0.048495 -0.022953 0.023730 -0.004596 0.054444 10 H -0.003230 -0.033129 -0.009890 0.003700 0.001460 0.005332 11 C 0.352778 0.458351 0.012721 -0.000070 0.000360 0.003917 12 H 0.023158 -0.031475 0.001762 -0.000229 0.000010 -0.002589 13 H 0.343645 -0.023957 0.001620 0.000012 -0.000248 0.009793 14 H -0.023957 0.488254 0.000592 0.000016 -0.000021 0.000693 15 O 0.001620 0.000592 8.995511 -0.221619 0.023105 -0.007653 16 O 0.000012 0.000016 -0.221619 8.579313 0.155833 0.005823 17 H -0.000248 -0.000021 0.023105 0.155833 0.537884 0.008563 18 O 0.009793 0.000693 -0.007653 0.005823 0.008563 8.789968 19 O -0.001974 -0.000625 -0.033156 -0.003371 -0.012473 -0.209609 20 H -0.000656 0.000072 0.005582 0.001583 -0.003791 0.028854 19 20 1 H 0.000152 0.000154 2 C 0.008236 -0.003868 3 H 0.001473 -0.000555 4 H 0.001689 0.000275 5 C 0.030683 0.016569 6 H -0.008287 -0.002619 7 C -0.056356 -0.020603 8 H -0.072400 0.001316 9 C 0.004053 0.007389 10 H 0.002793 0.000752 11 C -0.003626 0.001433 12 H 0.000005 -0.000062 13 H -0.001974 -0.000656 14 H -0.000625 0.000072 15 O -0.033156 0.005582 16 O -0.003371 0.001583 17 H -0.012473 -0.003791 18 O -0.209609 0.028854 19 O 8.565789 0.178706 20 H 0.178706 0.556623 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000690 -0.001119 0.000451 -0.003744 0.000617 -0.000013 2 C -0.001119 0.023831 -0.000234 -0.000074 -0.010664 0.001115 3 H 0.000451 -0.000234 -0.001456 -0.000294 -0.001784 -0.000006 4 H -0.003744 -0.000074 -0.000294 0.002820 -0.000496 0.000007 5 C 0.000617 -0.010664 -0.001784 -0.000496 0.020414 0.006950 6 H -0.000013 0.001115 -0.000006 0.000007 0.006950 -0.002499 7 C 0.005908 0.006558 0.000355 0.000164 -0.002250 -0.008201 8 H 0.002219 0.004245 0.000294 -0.000169 0.009482 -0.003527 9 C -0.021911 -0.008050 -0.000089 0.004029 -0.026688 -0.001167 10 H -0.001926 -0.003437 0.000050 0.000204 -0.004315 0.001243 11 C 0.004890 0.003315 0.000389 -0.000508 0.003388 -0.000128 12 H 0.001757 0.000392 0.000078 -0.000212 -0.002685 -0.002020 13 H 0.000328 0.000424 0.000083 -0.000029 -0.001472 0.000044 14 H 0.000085 0.000110 -0.000017 0.000017 0.001310 0.000168 15 O 0.000016 -0.000150 0.000031 -0.000072 -0.004804 0.000954 16 O -0.000195 -0.000211 -0.000050 -0.000111 0.001484 0.000459 17 H -0.000003 -0.000105 -0.000013 -0.000018 0.000078 0.000099 18 O -0.000232 0.000526 0.000050 -0.000009 0.006414 0.002681 19 O 0.000143 -0.000396 -0.000006 -0.000030 -0.003883 -0.000688 20 H 0.000035 0.000123 0.000032 -0.000026 0.000696 0.000115 7 8 9 10 11 12 1 H 0.005908 0.002219 -0.021911 -0.001926 0.004890 0.001757 2 C 0.006558 0.004245 -0.008050 -0.003437 0.003315 0.000392 3 H 0.000355 0.000294 -0.000089 0.000050 0.000389 0.000078 4 H 0.000164 -0.000169 0.004029 0.000204 -0.000508 -0.000212 5 C -0.002250 0.009482 -0.026688 -0.004315 0.003388 -0.002685 6 H -0.008201 -0.003527 -0.001167 0.001243 -0.000128 -0.002020 7 C 0.001664 0.035547 -0.080610 -0.026482 0.021621 0.005778 8 H 0.035547 -0.001717 0.001179 -0.004248 -0.006423 0.000228 9 C -0.080610 0.001179 1.302412 -0.001617 -0.090409 -0.020014 10 H -0.026482 -0.004248 -0.001617 -0.083268 0.010770 -0.004886 11 C 0.021621 -0.006423 -0.090409 0.010770 -0.018659 0.019502 12 H 0.005778 0.000228 -0.020014 -0.004886 0.019502 0.037565 13 H 0.002837 0.000226 0.001937 -0.001568 0.012488 -0.003500 14 H 0.001905 0.000061 -0.003412 -0.000396 0.000522 0.001330 15 O 0.002098 0.001294 -0.000863 0.000106 0.000076 0.000066 16 O -0.001980 -0.000923 0.000307 0.000175 0.000157 -0.000009 17 H -0.000320 0.000107 -0.000412 0.000048 0.000094 -0.000003 18 O -0.013098 -0.024752 -0.003781 0.005811 -0.000685 0.000508 19 O 0.002631 0.008114 0.003129 -0.000880 -0.000126 0.000003 20 H -0.001770 -0.000490 0.000625 -0.000075 -0.000079 0.000006 13 14 15 16 17 18 1 H 0.000328 0.000085 0.000016 -0.000195 -0.000003 -0.000232 2 C 0.000424 0.000110 -0.000150 -0.000211 -0.000105 0.000526 3 H 0.000083 -0.000017 0.000031 -0.000050 -0.000013 0.000050 4 H -0.000029 0.000017 -0.000072 -0.000111 -0.000018 -0.000009 5 C -0.001472 0.001310 -0.004804 0.001484 0.000078 0.006414 6 H 0.000044 0.000168 0.000954 0.000459 0.000099 0.002681 7 C 0.002837 0.001905 0.002098 -0.001980 -0.000320 -0.013098 8 H 0.000226 0.000061 0.001294 -0.000923 0.000107 -0.024752 9 C 0.001937 -0.003412 -0.000863 0.000307 -0.000412 -0.003781 10 H -0.001568 -0.000396 0.000106 0.000175 0.000048 0.005811 11 C 0.012488 0.000522 0.000076 0.000157 0.000094 -0.000685 12 H -0.003500 0.001330 0.000066 -0.000009 -0.000003 0.000508 13 H 0.024265 0.000586 0.000302 -0.000010 -0.000011 -0.001070 14 H 0.000586 0.001405 -0.000087 0.000004 0.000004 -0.000362 15 O 0.000302 -0.000087 0.005878 -0.000529 -0.000044 0.000980 16 O -0.000010 0.000004 -0.000529 0.000654 0.000063 0.000842 17 H -0.000011 0.000004 -0.000044 0.000063 0.000028 0.000137 18 O -0.001070 -0.000362 0.000980 0.000842 0.000137 0.075340 19 O 0.000149 0.000043 -0.001089 -0.000509 -0.000335 -0.011940 20 H -0.000024 0.000004 0.000014 0.000149 0.000015 0.000422 19 20 1 H 0.000143 0.000035 2 C -0.000396 0.000123 3 H -0.000006 0.000032 4 H -0.000030 -0.000026 5 C -0.003883 0.000696 6 H -0.000688 0.000115 7 C 0.002631 -0.001770 8 H 0.008114 -0.000490 9 C 0.003129 0.000625 10 H -0.000880 -0.000075 11 C -0.000126 -0.000079 12 H 0.000003 0.000006 13 H 0.000149 -0.000024 14 H 0.000043 0.000004 15 O -0.001089 0.000014 16 O -0.000509 0.000149 17 H -0.000335 0.000015 18 O -0.011940 0.000422 19 O 0.025215 0.001341 20 H 0.001341 -0.000355 Mulliken charges and spin densities: 1 2 1 H 0.333515 -0.012004 2 C -1.130487 0.016197 3 H 0.229434 -0.002137 4 H 0.211664 0.001450 5 C 0.525062 -0.008209 6 H 0.327868 -0.004415 7 C 0.813972 -0.047647 8 H 0.330448 0.020746 9 C -0.704841 1.054592 10 H 0.307027 -0.114691 11 C -0.701897 -0.039805 12 H 0.286711 0.033883 13 H 0.323133 0.035986 14 H 0.163361 0.003281 15 O -0.513906 0.004175 16 O -0.422599 -0.000234 17 H 0.263600 -0.000593 18 O -0.483206 0.037779 19 O -0.391703 0.020886 20 H 0.232846 0.000758 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.355874 0.003507 5 C 0.852930 -0.012624 7 C 1.144420 -0.026900 9 C -0.397815 0.939901 11 C 0.071308 0.033345 15 O -0.513906 0.004175 16 O -0.158999 -0.000827 18 O -0.483206 0.037779 19 O -0.158857 0.021644 APT charges: 1 1 H 0.007579 2 C -0.015364 3 H 0.016049 4 H -0.000852 5 C 0.388051 6 H -0.023639 7 C 0.376886 8 H -0.025359 9 C 0.001564 10 H 0.004613 11 C 0.012845 12 H -0.000883 13 H 0.014399 14 H 0.000255 15 O -0.353091 16 O -0.302228 17 H 0.282105 18 O -0.269013 19 O -0.374932 20 H 0.261015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.007413 5 C 0.364412 7 C 0.351526 9 C 0.006177 11 C 0.026616 15 O -0.353091 16 O -0.020123 18 O -0.269013 19 O -0.113917 Electronic spatial extent (au): = 1293.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0600 Y= 0.9023 Z= 0.0321 Tot= 2.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6345 YY= -59.0892 ZZ= -52.3892 XY= 4.6972 XZ= -0.1542 YZ= 0.8530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7365 YY= -3.7182 ZZ= 2.9817 XY= 4.6972 XZ= -0.1542 YZ= 0.8530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8463 YYY= 5.5756 ZZZ= -0.4545 XYY= -8.3947 XXY= -15.8804 XXZ= 1.4007 XZZ= -6.0875 YZZ= -7.2405 YYZ= -6.6907 XYZ= -3.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7865 YYYY= -598.0266 ZZZZ= -156.7876 XXXY= 29.3950 XXXZ= 1.9507 YYYX= -0.9614 YYYZ= 5.3986 ZZZX= 0.8564 ZZZY= 0.7736 XXYY= -246.2844 XXZZ= -171.1296 YYZZ= -118.0095 XXYZ= 1.7125 YYXZ= 6.5925 ZZXY= 3.6157 N-N= 5.144149813246D+02 E-N=-2.195962525453D+03 KE= 4.949948216614D+02 Exact polarizability: 95.711 4.540 80.938 -2.004 0.142 72.622 Approx polarizability: 95.489 4.653 83.149 -3.085 -0.132 86.070 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00102 4.54416 1.62147 1.51577 2 C(13) 0.00255 2.86893 1.02370 0.95697 3 H(1) -0.00001 -0.06295 -0.02246 -0.02100 4 H(1) 0.00052 2.31365 0.82557 0.77175 5 C(13) 0.01308 14.70312 5.24644 4.90443 6 H(1) -0.00025 -1.12880 -0.40279 -0.37653 7 C(13) -0.01765 -19.84267 -7.08036 -6.61880 8 H(1) 0.00131 5.86959 2.09442 1.95789 9 C(13) 0.03076 34.58220 12.33979 11.53538 10 H(1) -0.01352 -60.41538 -21.55771 -20.15240 11 C(13) -0.02685 -30.18686 -10.77142 -10.06925 12 H(1) 0.02453 109.62856 39.11820 36.56815 13 H(1) 0.01979 88.43980 31.55752 29.50034 14 H(1) 0.00085 3.78152 1.34934 1.26138 15 O(17) -0.00061 0.37133 0.13250 0.12386 16 O(17) 0.00107 -0.64715 -0.23092 -0.21587 17 H(1) 0.00002 0.08501 0.03033 0.02836 18 O(17) 0.12271 -74.38581 -26.54271 -24.81244 19 O(17) 0.00710 -4.30216 -1.53512 -1.43505 20 H(1) 0.00004 0.15724 0.05611 0.05245 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002987 0.010909 -0.007922 2 Atom 0.008196 -0.000602 -0.007595 3 Atom 0.002573 0.000720 -0.003292 4 Atom 0.000110 0.001702 -0.001812 5 Atom -0.001061 -0.003351 0.004411 6 Atom 0.000005 -0.004410 0.004405 7 Atom 0.014667 -0.007684 -0.006983 8 Atom 0.016133 -0.006954 -0.009180 9 Atom -0.547323 1.048570 -0.501247 10 Atom -0.053162 0.002033 0.051128 11 Atom -0.008645 0.008732 -0.000087 12 Atom -0.004502 -0.001096 0.005597 13 Atom -0.004510 -0.008672 0.013182 14 Atom 0.012029 -0.007125 -0.004904 15 Atom 0.010969 -0.004994 -0.005975 16 Atom 0.003471 -0.001716 -0.001756 17 Atom 0.003679 -0.001641 -0.002038 18 Atom -0.094063 0.021215 0.072848 19 Atom 0.038697 0.005988 -0.044685 20 Atom 0.001765 -0.002627 0.000862 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007184 0.001795 -0.003600 2 Atom -0.007705 0.003863 -0.002259 3 Atom -0.005326 -0.001501 0.001125 4 Atom -0.002993 0.001249 -0.001768 5 Atom -0.008515 0.012262 -0.014669 6 Atom -0.002708 0.006434 -0.003577 7 Atom -0.000937 0.005759 0.000342 8 Atom 0.003111 -0.008909 0.000079 9 Atom -0.131741 -0.022621 0.296266 10 Atom -0.014343 0.049854 -0.006687 11 Atom -0.000241 -0.013185 0.004438 12 Atom 0.004350 -0.007660 -0.011527 13 Atom -0.000386 -0.006821 0.005322 14 Atom 0.001716 -0.009199 0.000344 15 Atom -0.016076 0.013560 -0.007864 16 Atom -0.000586 0.000095 -0.000162 17 Atom 0.000028 -0.000302 0.000116 18 Atom -0.007509 -0.017102 0.117393 19 Atom 0.072752 0.017474 0.005387 20 Atom 0.002900 0.003656 -0.000915 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.620 -1.648 -1.541 -0.1528 0.1243 0.9804 1 H(1) Bbb -0.0060 -3.207 -1.144 -1.070 0.9096 0.4054 0.0904 Bcc 0.0147 7.827 2.793 2.611 -0.3863 0.9056 -0.1750 Baa -0.0085 -1.146 -0.409 -0.382 -0.1765 0.1071 0.9784 2 C(13) Bbb -0.0051 -0.681 -0.243 -0.227 0.5029 0.8643 -0.0039 Bcc 0.0136 1.827 0.652 0.609 0.8461 -0.4914 0.2065 Baa -0.0038 -2.035 -0.726 -0.679 0.6289 0.6234 0.4646 3 H(1) Bbb -0.0036 -1.902 -0.679 -0.635 -0.1863 -0.4594 0.8685 Bcc 0.0074 3.938 1.405 1.313 0.7548 -0.6327 -0.1728 Baa -0.0025 -1.359 -0.485 -0.453 -0.0065 0.3802 0.9249 4 H(1) Bbb -0.0022 -1.159 -0.413 -0.386 0.8178 0.5343 -0.2139 Bcc 0.0047 2.518 0.898 0.840 -0.5755 0.7550 -0.3144 Baa -0.0147 -1.976 -0.705 -0.659 -0.1142 0.7518 0.6494 5 C(13) Bbb -0.0097 -1.302 -0.465 -0.434 0.8555 0.4068 -0.3204 Bcc 0.0244 3.278 1.170 1.094 0.5051 -0.5189 0.6896 Baa -0.0058 -3.085 -1.101 -1.029 0.2481 0.9523 0.1777 6 H(1) Bbb -0.0046 -2.445 -0.873 -0.816 0.7916 -0.0935 -0.6038 Bcc 0.0104 5.531 1.974 1.845 0.5584 -0.2905 0.7770 Baa -0.0087 -1.171 -0.418 -0.391 -0.2276 -0.4818 0.8462 7 C(13) Bbb -0.0074 -0.994 -0.355 -0.331 -0.0868 0.8756 0.4751 Bcc 0.0161 2.165 0.772 0.722 0.9699 -0.0347 0.2411 Baa -0.0122 -6.513 -2.324 -2.173 0.3137 -0.1998 0.9283 8 H(1) Bbb -0.0071 -3.776 -1.347 -1.260 -0.0443 0.9735 0.2245 Bcc 0.0193 10.289 3.672 3.432 0.9485 0.1116 -0.2966 Baa -0.5590 -75.012 -26.766 -25.021 0.8737 0.1565 -0.4606 9 C(13) Bbb -0.5550 -74.480 -26.576 -24.844 0.4798 -0.1211 0.8690 Bcc 1.1140 149.492 53.342 49.865 -0.0802 0.9802 0.1809 Baa -0.0747 -39.859 -14.223 -13.295 0.9229 0.1413 -0.3581 10 H(1) Bbb 0.0017 0.896 0.320 0.299 -0.0706 0.9766 0.2033 Bcc 0.0730 38.963 13.903 12.997 0.3785 -0.1623 0.9113 Baa -0.0184 -2.475 -0.883 -0.826 0.7985 -0.0901 0.5952 11 C(13) Bbb 0.0055 0.738 0.263 0.246 0.4600 0.7292 -0.5067 Bcc 0.0129 1.738 0.620 0.580 -0.3884 0.6784 0.6237 Baa -0.0102 -5.460 -1.948 -1.821 0.3904 0.6440 0.6579 12 H(1) Bbb -0.0075 -3.984 -1.421 -1.329 0.8444 -0.5352 0.0228 Bcc 0.0177 9.444 3.370 3.150 -0.3668 -0.5466 0.7528 Baa -0.0102 -5.465 -1.950 -1.823 -0.2838 0.9139 -0.2903 13 H(1) Bbb -0.0063 -3.374 -1.204 -1.125 0.9091 0.3527 0.2216 Bcc 0.0166 8.838 3.154 2.948 -0.3050 0.2010 0.9309 Baa -0.0094 -5.015 -1.790 -1.673 0.3866 -0.4163 0.8229 14 H(1) Bbb -0.0068 -3.603 -1.286 -1.202 0.1153 0.9071 0.4047 Bcc 0.0162 8.618 3.075 2.875 0.9150 0.0616 -0.3987 Baa -0.0151 1.089 0.389 0.363 0.5881 0.7839 -0.1993 15 O(17) Bbb -0.0131 0.946 0.338 0.316 -0.2326 0.3999 0.8866 Bcc 0.0281 -2.036 -0.726 -0.679 0.7746 -0.4750 0.4175 Baa -0.0019 0.139 0.050 0.046 0.0674 0.7302 0.6799 16 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.0914 -0.6740 0.7330 Bcc 0.0035 -0.256 -0.091 -0.085 0.9935 -0.1115 0.0213 Baa -0.0021 -1.113 -0.397 -0.371 0.0518 -0.2556 0.9654 17 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.0094 0.9668 0.2555 Bcc 0.0037 1.972 0.704 0.658 0.9986 0.0042 -0.0525 Baa -0.0963 6.970 2.487 2.325 0.9765 -0.1180 0.1806 18 O(17) Bbb -0.0722 5.221 1.863 1.741 0.2045 0.7724 -0.6013 Bcc 0.1685 -12.190 -4.350 -4.066 -0.0686 0.6240 0.7784 Baa -0.0567 4.101 1.463 1.368 -0.5673 0.6111 0.5520 19 O(17) Bbb -0.0422 3.057 1.091 1.020 0.2682 -0.4967 0.8255 Bcc 0.0989 -7.158 -2.554 -2.388 0.7786 0.6163 0.1179 Baa -0.0052 -2.794 -0.997 -0.932 -0.5271 0.7352 0.4263 20 H(1) Bbb -0.0001 -0.057 -0.020 -0.019 -0.3424 -0.6428 0.6852 Bcc 0.0053 2.851 1.017 0.951 0.7778 0.2152 0.5905 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8515 -4.6771 -0.0002 0.0011 0.0012 16.5834 Low frequencies --- 44.2031 76.0916 104.7751 Diagonal vibrational polarizability: 23.1347378 58.0162758 16.8987734 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 43.0233 76.0618 104.7452 Red. masses -- 1.6522 1.7274 2.1090 Frc consts -- 0.0018 0.0059 0.0136 IR Inten -- 1.2854 0.6547 1.6412 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.04 0.04 -0.02 -0.03 0.16 -0.09 0.02 0.24 2 6 -0.05 0.02 0.05 -0.01 -0.03 0.07 -0.08 0.00 0.15 3 1 -0.04 -0.01 0.05 -0.09 -0.05 0.03 -0.14 -0.09 0.12 4 1 -0.07 0.01 0.06 0.04 0.00 0.05 -0.06 0.04 0.18 5 6 -0.01 0.02 0.03 0.03 -0.01 0.02 0.01 0.04 0.04 6 1 0.01 0.04 0.04 0.08 0.03 0.04 0.06 0.13 0.07 7 6 0.00 0.02 0.03 0.02 -0.02 0.02 0.03 0.02 0.01 8 1 0.00 0.01 0.02 0.05 0.01 0.04 0.07 0.02 0.03 9 6 0.00 0.09 0.01 0.03 -0.05 -0.04 0.04 -0.01 -0.05 10 1 -0.02 0.65 0.12 0.08 -0.10 -0.07 0.09 -0.18 -0.10 11 6 -0.01 -0.17 -0.05 -0.03 0.11 -0.06 0.01 -0.07 -0.09 12 1 0.29 -0.11 0.02 0.22 0.31 0.35 -0.29 -0.25 -0.42 13 1 -0.30 -0.06 -0.07 -0.34 0.49 -0.31 0.24 -0.40 0.12 14 1 -0.02 -0.51 -0.13 -0.03 -0.32 -0.22 0.03 0.33 -0.03 15 8 0.00 0.01 0.00 0.06 -0.01 -0.05 0.05 0.00 -0.05 16 8 -0.02 -0.03 -0.02 -0.01 0.00 -0.09 -0.04 -0.02 -0.12 17 1 -0.01 -0.03 -0.03 0.01 0.01 -0.05 0.01 0.00 -0.07 18 8 0.04 0.03 0.01 -0.03 -0.03 0.05 -0.01 0.03 0.02 19 8 0.04 0.01 -0.04 -0.04 0.02 0.08 0.00 0.03 0.09 20 1 0.07 0.02 -0.05 -0.03 -0.03 0.06 -0.02 -0.04 0.07 4 5 6 A A A Frequencies -- 157.6763 169.6887 190.7448 Red. masses -- 2.9644 2.4923 1.5346 Frc consts -- 0.0434 0.0423 0.0329 IR Inten -- 6.1243 5.7618 5.2490 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.15 -0.27 -0.09 -0.03 0.34 0.01 -0.26 0.50 2 6 -0.06 -0.02 0.05 -0.07 0.09 -0.05 0.02 -0.02 0.01 3 1 0.25 -0.17 0.21 -0.43 0.18 -0.24 -0.44 0.12 -0.23 4 1 -0.40 -0.04 0.26 0.26 0.12 -0.25 0.50 0.07 -0.24 5 6 -0.02 0.01 -0.03 0.00 0.08 -0.03 -0.01 -0.02 0.02 6 1 -0.04 0.09 -0.04 0.00 0.08 -0.03 -0.01 -0.04 0.02 7 6 0.01 -0.02 -0.10 0.00 0.07 -0.04 -0.01 -0.03 0.00 8 1 -0.01 -0.11 -0.11 0.00 0.06 -0.04 -0.01 -0.08 0.00 9 6 0.00 -0.01 0.00 0.01 -0.06 0.00 -0.01 0.02 0.00 10 1 -0.09 0.08 0.05 -0.04 -0.30 -0.03 0.00 0.11 0.02 11 6 0.11 -0.02 0.09 0.08 -0.07 0.06 -0.03 0.01 -0.01 12 1 0.27 0.04 0.18 0.22 -0.02 0.15 -0.06 0.00 -0.03 13 1 0.09 0.09 0.00 0.02 0.03 -0.02 -0.02 -0.01 0.01 14 1 0.07 -0.18 0.16 0.05 -0.24 0.09 -0.02 0.04 -0.02 15 8 -0.02 -0.04 -0.01 0.00 0.01 0.01 -0.02 0.01 0.01 16 8 -0.03 0.13 -0.02 0.06 -0.18 0.05 -0.05 0.11 -0.01 17 1 -0.05 0.17 0.13 0.18 -0.19 -0.03 -0.11 0.13 0.05 18 8 -0.02 0.03 -0.20 -0.06 0.09 -0.09 0.03 -0.01 -0.05 19 8 0.06 -0.08 0.18 -0.03 0.03 0.08 0.07 -0.08 0.02 20 1 -0.19 -0.12 0.27 -0.09 -0.12 0.06 -0.01 -0.06 0.07 7 8 9 A A A Frequencies -- 216.2813 223.4132 266.5582 Red. masses -- 2.3272 2.6570 3.7023 Frc consts -- 0.0641 0.0781 0.1550 IR Inten -- 6.0140 13.1161 11.6234 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.17 0.07 0.10 0.12 -0.22 0.09 -0.18 0.05 2 6 0.15 -0.05 0.06 0.08 0.09 -0.01 0.06 -0.05 0.04 3 1 0.18 -0.08 0.07 0.27 0.10 0.09 0.08 -0.10 0.06 4 1 0.22 0.05 0.13 -0.06 0.06 0.06 0.13 0.08 0.14 5 6 0.01 0.00 -0.04 0.01 0.07 0.02 -0.10 0.02 -0.07 6 1 0.01 0.01 -0.04 0.03 0.04 0.03 -0.18 0.06 -0.12 7 6 -0.04 -0.03 -0.05 -0.07 0.05 0.03 0.00 0.05 -0.08 8 1 -0.05 -0.02 -0.06 -0.12 0.02 0.01 0.05 0.16 -0.05 9 6 -0.06 0.09 -0.02 -0.07 -0.03 0.05 0.03 -0.01 -0.10 10 1 -0.11 0.68 0.12 -0.01 -0.57 -0.08 -0.03 -0.40 -0.15 11 6 -0.02 0.07 0.01 -0.17 -0.05 -0.03 0.20 -0.03 0.02 12 1 -0.08 0.03 -0.08 -0.16 -0.04 0.01 0.39 0.02 0.09 13 1 0.09 -0.01 0.06 -0.31 -0.02 -0.02 0.22 0.06 -0.06 14 1 -0.03 0.20 0.08 -0.14 -0.13 -0.16 0.14 -0.20 0.16 15 8 0.00 0.10 -0.04 0.02 0.10 -0.02 -0.17 0.15 -0.01 16 8 0.05 -0.12 -0.01 0.01 -0.03 -0.03 -0.17 -0.02 -0.01 17 1 0.12 -0.16 -0.15 -0.02 -0.07 -0.15 -0.13 -0.06 -0.13 18 8 -0.06 -0.03 -0.03 0.04 0.06 -0.01 0.08 -0.06 0.16 19 8 -0.05 -0.03 0.10 0.12 -0.16 0.04 0.05 -0.01 0.00 20 1 -0.05 -0.30 0.02 0.09 -0.35 0.00 0.20 -0.18 -0.11 10 11 12 A A A Frequencies -- 288.8292 347.1171 408.6411 Red. masses -- 4.7310 2.8548 4.2633 Frc consts -- 0.2325 0.2027 0.4195 IR Inten -- 7.1348 0.8421 31.5924 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.09 -0.29 -0.09 0.32 -0.14 -0.20 0.24 -0.08 2 6 0.21 0.05 -0.09 -0.07 0.16 -0.06 -0.13 -0.03 -0.09 3 1 0.36 0.31 -0.01 -0.06 0.30 -0.06 -0.19 -0.02 -0.12 4 1 0.24 0.00 -0.16 -0.18 -0.04 -0.20 -0.30 -0.23 -0.20 5 6 -0.01 -0.03 0.15 0.02 0.05 0.12 0.01 -0.07 0.01 6 1 -0.06 -0.16 0.13 0.06 0.02 0.13 0.00 -0.09 0.01 7 6 0.06 -0.03 0.09 0.01 -0.04 0.06 0.07 -0.15 0.00 8 1 0.10 -0.18 0.11 0.11 -0.05 0.11 0.02 -0.26 -0.03 9 6 0.07 -0.02 0.03 0.06 -0.09 -0.08 0.04 -0.13 0.08 10 1 0.12 0.05 0.03 0.06 0.47 0.02 0.04 0.13 0.13 11 6 0.02 0.01 -0.01 0.11 0.03 -0.03 -0.09 -0.02 0.02 12 1 -0.02 0.02 0.01 0.06 0.04 0.01 -0.26 -0.01 0.09 13 1 -0.01 0.03 -0.01 0.28 0.05 -0.08 -0.13 0.01 0.01 14 1 0.03 0.03 -0.06 0.10 0.14 0.08 -0.03 0.09 -0.13 15 8 -0.01 -0.06 0.09 0.05 0.09 0.04 -0.05 0.24 -0.02 16 8 -0.30 -0.13 -0.11 -0.03 0.01 -0.02 -0.01 -0.02 0.01 17 1 -0.09 -0.06 0.07 -0.14 -0.04 -0.15 0.03 -0.08 -0.22 18 8 -0.01 0.09 -0.14 -0.08 -0.06 0.03 0.13 -0.11 -0.07 19 8 0.01 0.11 0.03 -0.06 -0.18 -0.04 0.06 0.21 0.09 20 1 -0.13 0.26 0.13 0.01 -0.31 -0.11 0.17 -0.31 -0.10 13 14 15 A A A Frequencies -- 460.0142 485.7569 540.3774 Red. masses -- 1.3005 2.7071 4.3528 Frc consts -- 0.1621 0.3764 0.7489 IR Inten -- 147.2266 14.7929 3.1717 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 -0.01 -0.05 0.08 -0.04 -0.04 -0.21 -0.08 2 6 0.01 -0.04 0.00 -0.02 -0.03 -0.02 -0.04 -0.21 -0.05 3 1 0.02 -0.03 0.01 -0.05 0.06 -0.04 0.00 -0.22 -0.03 4 1 0.02 -0.03 0.01 -0.08 -0.17 -0.14 -0.07 -0.22 -0.02 5 6 -0.01 -0.04 0.02 0.02 -0.07 0.09 -0.05 -0.14 0.05 6 1 0.00 -0.06 0.03 0.08 -0.12 0.12 0.11 -0.37 0.14 7 6 0.00 0.02 0.03 0.00 -0.07 0.05 -0.08 0.04 0.22 8 1 0.00 0.01 0.03 0.04 -0.20 0.07 0.06 0.02 0.29 9 6 0.01 0.03 0.00 -0.02 0.31 0.01 0.02 -0.09 -0.06 10 1 0.03 -0.06 -0.03 0.08 -0.62 -0.20 0.09 0.14 -0.04 11 6 0.02 0.00 -0.01 0.06 0.02 -0.02 0.07 0.01 -0.04 12 1 0.04 0.00 -0.02 0.34 -0.04 -0.22 0.07 0.04 0.03 13 1 0.01 0.00 0.00 -0.08 -0.10 0.10 0.22 0.05 -0.11 14 1 0.01 -0.02 0.00 0.01 -0.22 0.04 0.04 0.05 0.08 15 8 0.01 -0.07 0.02 0.03 0.09 0.00 -0.07 0.13 -0.10 16 8 0.01 0.04 0.02 0.02 -0.01 -0.01 0.09 -0.01 0.00 17 1 -0.40 -0.08 -0.27 0.05 -0.02 -0.06 0.04 -0.05 -0.14 18 8 -0.02 0.06 -0.02 -0.03 -0.08 -0.06 -0.06 0.25 0.00 19 8 -0.02 0.05 -0.01 -0.06 -0.02 0.01 0.07 -0.05 -0.01 20 1 0.22 -0.75 -0.32 -0.10 0.08 0.05 -0.14 0.37 0.19 16 17 18 A A A Frequencies -- 568.9525 600.2643 640.6525 Red. masses -- 2.5980 1.2112 3.3771 Frc consts -- 0.4955 0.2571 0.8167 IR Inten -- 5.0039 83.0694 3.0255 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.08 0.12 -0.01 -0.04 0.00 -0.12 0.28 0.14 2 6 -0.01 -0.08 -0.03 -0.01 -0.03 -0.01 0.00 -0.10 -0.04 3 1 -0.11 -0.36 -0.07 -0.01 -0.06 -0.01 -0.20 -0.32 -0.13 4 1 -0.12 -0.05 0.08 -0.01 -0.01 0.02 -0.22 -0.27 -0.07 5 6 0.12 0.00 -0.12 -0.01 -0.01 -0.02 0.19 -0.04 -0.02 6 1 -0.05 -0.02 -0.20 -0.01 -0.03 -0.02 0.08 -0.14 -0.07 7 6 0.12 0.08 -0.03 0.03 0.02 0.02 -0.08 0.03 -0.07 8 1 0.00 0.22 -0.10 0.08 0.03 0.05 -0.11 0.14 -0.08 9 6 0.15 0.03 0.14 0.06 0.01 0.05 -0.17 -0.01 -0.13 10 1 0.14 0.02 0.14 0.07 -0.01 0.05 -0.21 0.03 -0.12 11 6 -0.01 0.01 0.01 0.01 0.00 0.00 -0.04 -0.01 0.00 12 1 -0.16 -0.02 -0.02 -0.05 -0.01 -0.01 0.12 0.02 0.01 13 1 -0.25 -0.03 0.09 -0.08 -0.01 0.03 0.19 0.01 -0.07 14 1 0.08 0.03 -0.29 0.04 0.01 -0.10 -0.13 -0.04 0.30 15 8 0.01 0.06 0.06 -0.02 0.02 -0.01 0.16 0.05 0.17 16 8 -0.08 -0.02 0.03 -0.03 0.01 -0.02 -0.12 -0.02 -0.01 17 1 -0.44 -0.13 -0.28 0.68 0.20 0.48 0.20 0.07 0.23 18 8 -0.07 0.03 -0.01 -0.03 0.02 0.00 0.00 0.06 0.03 19 8 -0.06 -0.10 -0.01 -0.03 -0.03 -0.03 0.05 0.03 0.00 20 1 -0.13 0.18 0.09 0.07 -0.41 -0.17 0.07 -0.13 -0.05 19 20 21 A A A Frequencies -- 851.2463 918.7094 937.9555 Red. masses -- 2.3781 2.3832 3.3057 Frc consts -- 1.0153 1.1851 1.7135 IR Inten -- 5.4727 5.5532 33.1892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.41 0.34 0.01 -0.36 0.05 0.00 0.16 -0.01 2 6 0.07 0.14 0.01 -0.06 0.00 -0.10 0.03 -0.01 0.04 3 1 -0.10 -0.38 -0.06 0.09 -0.41 0.00 -0.03 0.13 0.00 4 1 -0.12 0.27 0.29 0.05 0.45 0.35 -0.02 -0.18 -0.13 5 6 0.12 0.00 -0.11 -0.10 0.06 -0.06 0.07 -0.04 0.04 6 1 0.16 -0.34 -0.08 -0.15 -0.21 -0.08 0.15 0.03 0.08 7 6 -0.05 -0.08 0.15 0.05 0.08 0.14 0.22 0.11 0.02 8 1 -0.14 -0.14 0.10 0.07 -0.09 0.14 0.49 0.13 0.15 9 6 -0.01 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.03 -0.15 10 1 0.15 -0.01 -0.05 0.14 0.02 -0.09 0.06 0.03 -0.19 11 6 0.02 0.01 -0.05 -0.04 -0.02 0.00 -0.17 -0.05 0.11 12 1 0.13 0.02 -0.05 0.05 0.03 0.09 -0.01 0.01 0.19 13 1 0.13 -0.01 -0.06 0.17 0.03 -0.09 0.09 0.00 0.01 14 1 -0.02 -0.02 0.09 -0.11 0.00 0.24 -0.29 -0.04 0.49 15 8 -0.09 -0.05 -0.09 0.06 0.03 0.12 -0.07 -0.02 -0.13 16 8 -0.05 0.00 0.07 0.04 0.00 -0.07 -0.04 0.01 0.07 17 1 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.01 -0.02 -0.03 18 8 -0.01 -0.01 -0.02 0.08 -0.08 -0.06 0.09 0.01 -0.03 19 8 0.02 0.02 0.00 -0.06 -0.01 0.01 -0.11 -0.05 0.01 20 1 0.01 -0.06 -0.02 -0.04 0.02 0.01 -0.01 -0.01 -0.03 22 23 24 A A A Frequencies -- 970.5302 978.8041 995.2379 Red. masses -- 3.5120 2.7665 1.8172 Frc consts -- 1.9490 1.5616 1.0605 IR Inten -- 17.3930 2.0905 1.5458 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.13 -0.14 0.04 -0.51 -0.21 -0.01 0.07 0.03 2 6 -0.02 -0.07 0.01 -0.09 -0.05 -0.06 0.01 0.00 0.01 3 1 0.03 0.13 0.02 0.15 -0.01 0.06 -0.03 -0.01 -0.02 4 1 0.04 -0.16 -0.14 0.15 0.19 0.05 -0.03 -0.04 -0.01 5 6 0.03 0.05 0.01 0.02 0.10 -0.02 0.00 -0.01 0.00 6 1 0.24 0.18 0.11 0.21 0.27 0.06 -0.01 -0.05 0.00 7 6 -0.13 0.12 0.04 0.03 -0.03 0.05 -0.03 0.01 -0.01 8 1 -0.45 -0.01 -0.13 0.02 -0.02 0.04 -0.06 -0.03 -0.02 9 6 -0.03 0.00 0.10 0.00 -0.04 -0.01 0.00 -0.11 -0.01 10 1 -0.04 -0.01 0.11 0.12 0.04 -0.04 -0.06 0.08 0.05 11 6 0.09 -0.05 -0.11 -0.04 0.08 0.01 0.01 0.14 0.01 12 1 -0.14 0.06 0.21 0.29 -0.03 -0.31 0.36 -0.08 -0.56 13 1 0.24 0.18 -0.33 -0.08 -0.17 0.23 -0.29 -0.29 0.43 14 1 0.14 0.22 -0.18 -0.10 -0.20 0.15 -0.02 -0.32 -0.05 15 8 0.08 -0.01 -0.10 0.13 0.01 -0.12 -0.02 0.00 0.02 16 8 -0.09 0.00 0.12 -0.11 0.00 0.15 0.02 0.00 -0.02 17 1 0.06 -0.02 0.04 0.02 -0.04 0.00 0.00 0.01 0.00 18 8 0.20 -0.03 -0.06 -0.10 -0.05 0.00 0.12 0.04 -0.01 19 8 -0.16 -0.03 0.03 0.09 0.03 -0.01 -0.10 -0.03 0.02 20 1 -0.02 0.03 -0.01 0.01 -0.04 0.00 0.00 0.03 -0.01 25 26 27 A A A Frequencies -- 1019.9449 1045.7073 1119.8671 Red. masses -- 4.9319 1.6844 2.8138 Frc consts -- 3.0229 1.0852 2.0791 IR Inten -- 28.4371 2.5868 10.3878 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.24 -0.03 0.01 -0.09 -0.15 0.01 -0.19 -0.04 2 6 0.06 -0.07 0.06 -0.02 -0.04 0.02 0.00 -0.10 -0.10 3 1 -0.10 0.16 -0.03 0.03 0.19 0.03 0.01 -0.33 -0.08 4 1 -0.07 -0.42 -0.25 0.07 -0.13 -0.15 -0.01 -0.04 -0.01 5 6 0.05 0.01 0.03 0.07 0.06 -0.05 0.16 0.23 0.08 6 1 0.05 0.05 0.05 -0.04 0.38 -0.11 0.26 0.39 0.14 7 6 -0.02 0.36 0.14 0.01 -0.10 0.02 0.00 -0.05 0.06 8 1 -0.30 0.35 -0.02 -0.24 -0.01 -0.11 0.20 -0.21 0.16 9 6 -0.01 -0.07 0.04 0.04 0.00 0.07 -0.07 0.02 -0.08 10 1 0.06 0.08 0.04 0.38 0.01 -0.05 -0.24 -0.03 -0.02 11 6 0.02 0.05 -0.05 -0.07 0.00 -0.07 0.06 -0.01 0.06 12 1 0.20 0.00 -0.20 0.29 0.06 -0.01 -0.24 -0.05 0.03 13 1 0.05 -0.09 0.06 0.35 -0.02 -0.14 -0.25 0.06 0.06 14 1 -0.03 -0.10 0.06 -0.21 -0.05 0.42 0.18 0.08 -0.32 15 8 -0.12 -0.02 0.03 -0.07 -0.01 0.05 -0.14 -0.04 0.03 16 8 0.05 0.00 -0.06 0.03 0.00 -0.05 0.03 0.00 -0.04 17 1 0.00 0.02 0.02 -0.02 0.02 0.03 -0.07 0.02 0.03 18 8 -0.11 -0.26 -0.10 0.01 0.05 0.02 0.01 -0.01 0.00 19 8 0.13 0.06 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.09 -0.07 0.05 0.02 -0.01 -0.02 0.05 -0.02 -0.02 28 29 30 A A A Frequencies -- 1141.0331 1167.9405 1199.0702 Red. masses -- 2.0475 2.3034 1.9973 Frc consts -- 1.5706 1.8512 1.6919 IR Inten -- 14.6262 8.1715 0.5456 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.41 -0.20 0.00 -0.09 0.16 0.00 -0.16 0.05 2 6 -0.14 0.07 0.04 0.01 0.01 -0.09 -0.03 0.02 -0.05 3 1 0.27 0.35 0.24 0.02 -0.36 -0.06 0.08 -0.15 0.02 4 1 0.27 0.34 0.07 -0.07 0.18 0.17 0.01 0.16 0.10 5 6 0.17 -0.14 -0.04 0.01 0.01 0.18 0.05 -0.01 0.12 6 1 0.26 -0.22 0.01 0.11 -0.20 0.24 0.24 -0.26 0.22 7 6 0.04 0.02 0.01 0.08 0.04 -0.14 -0.13 0.05 -0.11 8 1 -0.03 0.18 -0.03 0.12 -0.08 -0.12 -0.39 -0.03 -0.25 9 6 -0.06 0.00 0.00 -0.03 -0.03 0.14 0.15 0.02 -0.07 10 1 -0.27 -0.03 0.07 -0.38 -0.06 0.28 0.57 0.10 -0.23 11 6 0.03 0.00 -0.02 -0.03 0.02 -0.13 -0.05 -0.02 0.09 12 1 -0.04 -0.01 -0.02 0.28 0.08 -0.06 -0.08 -0.02 0.07 13 1 -0.04 0.01 -0.01 0.31 -0.04 -0.15 -0.09 0.00 0.08 14 1 0.06 0.03 -0.11 -0.13 -0.02 0.20 -0.04 -0.01 0.07 15 8 -0.06 0.02 0.04 -0.04 -0.01 -0.04 -0.03 0.00 0.00 16 8 0.00 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 17 1 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.06 18 8 0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 -0.02 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1304.1568 1347.8112 1360.2983 Red. masses -- 1.3679 1.3102 1.3159 Frc consts -- 1.3708 1.4023 1.4346 IR Inten -- 1.7708 11.4095 0.1559 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.20 0.00 0.01 0.01 -0.03 0.14 0.11 2 6 0.01 0.03 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.03 3 1 0.06 -0.14 -0.03 -0.02 -0.01 -0.02 0.04 0.03 -0.02 4 1 -0.07 0.17 0.16 -0.02 0.03 0.04 0.00 0.13 0.12 5 6 0.00 -0.10 0.09 -0.02 0.00 -0.02 -0.03 -0.11 -0.06 6 1 -0.28 0.60 -0.08 0.32 0.10 0.15 0.43 0.59 0.16 7 6 0.03 -0.04 0.05 -0.12 -0.04 -0.04 -0.03 0.06 0.00 8 1 -0.29 0.53 -0.11 0.56 0.61 0.34 0.05 -0.54 0.03 9 6 -0.03 0.00 -0.02 0.04 0.00 0.04 0.05 0.00 -0.01 10 1 0.03 0.01 -0.05 0.05 -0.01 0.04 -0.16 -0.01 0.07 11 6 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.06 -0.02 -0.02 0.11 0.02 0.01 0.01 0.04 0.09 13 1 -0.06 0.02 0.01 0.09 -0.02 -0.02 -0.02 -0.08 0.06 14 1 0.02 -0.01 -0.01 -0.01 0.04 -0.02 -0.04 0.02 0.07 15 8 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 0.01 0.03 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 1 0.02 0.01 0.03 -0.06 0.00 0.02 -0.02 0.00 0.02 18 8 0.01 0.00 -0.02 0.03 -0.02 -0.03 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.03 -0.02 0.00 -0.09 -0.03 0.03 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1385.7201 1404.8607 1412.1981 Red. masses -- 1.3953 1.3392 1.1363 Frc consts -- 1.5785 1.5572 1.3352 IR Inten -- 1.7240 2.9773 41.8883 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.01 -0.10 0.34 0.06 0.04 -0.12 -0.03 2 6 0.01 0.01 0.00 0.01 -0.09 -0.02 0.00 0.03 0.01 3 1 -0.02 -0.02 -0.02 0.00 0.31 -0.04 -0.01 -0.11 0.01 4 1 -0.03 0.02 0.03 0.07 0.18 0.23 -0.04 -0.07 -0.08 5 6 -0.02 -0.04 -0.01 -0.08 0.06 -0.03 0.02 -0.02 0.00 6 1 0.18 0.10 0.10 0.47 -0.19 0.27 -0.08 0.06 -0.05 7 6 0.05 0.03 -0.04 0.08 -0.05 0.02 -0.04 0.01 0.00 8 1 0.14 -0.13 0.00 -0.31 0.31 -0.18 0.08 0.01 0.06 9 6 -0.14 -0.02 0.06 -0.02 0.00 -0.02 0.02 0.00 0.00 10 1 0.55 0.08 -0.20 -0.05 -0.01 -0.01 -0.03 0.00 0.02 11 6 0.00 -0.01 0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 12 1 0.15 -0.15 -0.35 -0.05 0.02 0.05 0.00 0.02 0.04 13 1 0.18 0.27 -0.24 -0.05 -0.04 0.04 0.00 -0.04 0.03 14 1 0.15 0.06 -0.38 0.00 -0.01 0.02 -0.01 -0.01 0.03 15 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 17 1 0.02 -0.01 -0.02 0.01 0.00 0.00 0.11 -0.01 -0.09 18 8 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.04 19 8 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.05 20 1 0.11 0.05 -0.03 0.28 0.11 -0.07 0.86 0.34 -0.21 37 38 39 A A A Frequencies -- 1419.3754 1427.6886 1449.8145 Red. masses -- 1.3005 1.4430 1.1093 Frc consts -- 1.5437 1.7330 1.3739 IR Inten -- 23.4909 12.2199 56.8978 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.40 0.19 -0.03 0.08 0.01 0.00 0.00 0.02 2 6 -0.03 -0.10 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 3 1 0.24 0.37 0.08 0.01 0.09 0.00 0.02 -0.01 0.01 4 1 0.23 0.30 0.22 0.04 0.07 0.07 0.00 -0.01 -0.01 5 6 0.06 0.01 0.04 0.01 0.01 0.01 0.00 0.00 0.00 6 1 -0.39 -0.01 -0.20 -0.12 0.00 -0.06 0.04 0.01 0.02 7 6 -0.06 0.03 -0.03 -0.03 -0.01 0.03 0.00 -0.01 0.00 8 1 0.27 -0.16 0.14 -0.15 0.00 -0.03 -0.03 0.03 -0.01 9 6 -0.01 0.00 0.03 0.12 0.02 -0.05 0.01 0.00 0.00 10 1 0.15 0.03 -0.03 -0.46 -0.07 0.16 -0.01 0.00 0.00 11 6 0.01 0.01 -0.01 -0.10 -0.02 0.10 0.00 0.00 0.00 12 1 -0.04 0.02 0.04 0.34 -0.15 -0.38 0.00 0.00 0.00 13 1 0.03 -0.04 0.03 0.32 0.29 -0.29 -0.01 0.00 0.00 14 1 0.00 -0.06 0.00 0.04 0.11 -0.30 0.00 0.01 0.00 15 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.04 0.03 16 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 0.01 17 1 0.03 -0.01 -0.05 0.00 0.00 0.01 0.60 -0.14 -0.76 18 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.08 0.03 -0.02 0.04 0.01 -0.01 -0.15 0.00 0.05 40 41 42 A A A Frequencies -- 1480.3631 1487.5332 1492.0234 Red. masses -- 1.0497 1.0444 1.0538 Frc consts -- 1.3554 1.3616 1.3821 IR Inten -- 10.3743 6.0411 4.9757 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.06 -0.11 0.00 -0.31 0.60 -0.01 0.03 -0.01 2 6 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.00 3 1 -0.09 0.00 -0.04 0.31 0.33 0.12 0.03 -0.06 0.02 4 1 0.06 0.07 0.05 -0.46 -0.25 0.01 0.06 0.00 -0.05 5 6 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 0.00 0.01 6 1 -0.05 -0.01 -0.02 0.03 -0.08 -0.02 -0.04 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 8 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.06 0.00 -0.03 9 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 10 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.05 0.01 -0.06 11 6 0.01 -0.05 -0.02 0.00 -0.01 0.00 -0.05 0.00 0.00 12 1 0.41 0.00 -0.05 0.10 0.01 0.01 0.41 0.22 0.42 13 1 -0.53 0.12 -0.02 -0.07 0.00 0.01 0.23 -0.40 0.29 14 1 0.01 0.66 0.24 0.01 0.13 0.01 0.13 0.21 -0.47 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1506.1880 3004.8760 3054.2396 Red. masses -- 1.0549 1.0461 1.0913 Frc consts -- 1.4099 5.5650 5.9977 IR Inten -- 1.7313 15.9422 11.7439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.25 0.23 0.01 0.00 0.00 0.03 0.01 0.00 2 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.50 -0.37 0.28 0.00 0.00 0.00 -0.01 0.00 0.01 4 1 0.38 -0.13 -0.46 0.00 0.00 0.00 -0.01 0.01 -0.01 5 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.00 0.05 -0.01 0.00 0.02 -0.02 0.00 0.04 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.05 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 -0.08 -0.03 12 1 0.01 -0.03 -0.06 -0.09 0.79 -0.31 -0.06 0.43 -0.20 13 1 -0.06 0.06 -0.04 -0.08 -0.30 -0.32 0.16 0.54 0.65 14 1 -0.01 0.04 0.05 0.25 -0.04 0.08 -0.16 0.00 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.4508 3068.0914 3079.8142 Red. masses -- 1.0387 1.0802 1.0856 Frc consts -- 5.7470 5.9911 6.0669 IR Inten -- 9.4095 2.7401 21.1055 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.13 0.07 0.15 0.04 0.02 0.03 0.00 0.00 2 6 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 1 -0.24 0.01 0.46 -0.09 0.00 0.17 0.04 0.00 -0.08 4 1 -0.23 0.37 -0.33 -0.06 0.09 -0.08 -0.02 0.02 -0.02 5 6 0.01 0.00 -0.01 -0.02 0.00 0.04 0.03 0.00 -0.06 6 1 -0.08 0.00 0.16 0.28 -0.01 -0.52 -0.36 0.01 0.68 7 6 -0.01 0.00 0.01 0.03 0.00 -0.06 0.02 0.00 -0.05 8 1 0.09 0.00 -0.18 -0.35 -0.01 0.66 -0.29 -0.02 0.55 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.02 0.01 13 1 -0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3137.8257 3141.9575 3150.5883 Red. masses -- 1.0962 1.1017 1.1032 Frc consts -- 6.3589 6.4081 6.4518 IR Inten -- 17.2631 15.6781 12.5257 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.00 0.75 0.18 0.10 -0.01 0.00 -0.02 2 6 0.00 0.00 0.00 -0.09 0.01 0.00 0.00 0.04 -0.08 3 1 0.01 0.00 -0.02 0.17 -0.01 -0.38 -0.33 0.02 0.63 4 1 0.00 -0.01 0.01 0.18 -0.31 0.28 0.30 -0.47 0.40 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 0.01 0.03 0.00 -0.05 -0.04 0.00 0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.08 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.17 0.18 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.90 -0.10 0.27 -0.04 0.00 -0.01 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3215.4346 3730.2353 3798.7064 Red. masses -- 1.0898 1.0672 1.0675 Frc consts -- 6.6383 8.7494 9.0757 IR Inten -- 10.3254 70.3431 49.5471 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.36 -0.17 0.90 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 -0.06 0.95 -0.28 -0.01 0.08 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 20 1 0.00 0.00 0.00 0.03 -0.02 0.08 -0.36 0.24 -0.89 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 876.619371310.231991917.77453 X 0.99929 0.03583 -0.01125 Y -0.03575 0.99933 0.00752 Z 0.01152 -0.00711 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09880 0.06611 0.04516 Rotational constants (GHZ): 2.05875 1.37742 0.94106 Zero-point vibrational energy 431009.1 (Joules/Mol) 103.01365 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.90 109.44 150.70 226.86 244.14 (Kelvin) 274.44 311.18 321.44 383.52 415.56 499.42 587.94 661.86 698.89 777.48 818.59 863.65 921.75 1224.75 1321.82 1349.51 1396.37 1408.28 1431.92 1467.47 1504.54 1611.24 1641.69 1680.40 1725.19 1876.39 1939.20 1957.16 1993.74 2021.28 2031.84 2042.16 2054.12 2085.96 2129.91 2140.23 2146.69 2167.07 4323.34 4394.36 4409.06 4414.29 4431.16 4514.63 4520.57 4532.99 4626.29 5366.97 5465.48 Zero-point correction= 0.164163 (Hartree/Particle) Thermal correction to Energy= 0.175471 Thermal correction to Enthalpy= 0.176415 Thermal correction to Gibbs Free Energy= 0.126680 Sum of electronic and zero-point Energies= -497.673133 Sum of electronic and thermal Energies= -497.661825 Sum of electronic and thermal Enthalpies= -497.660881 Sum of electronic and thermal Free Energies= -497.710616 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.110 40.042 104.677 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.178 Vibrational 108.332 34.080 33.507 Vibration 1 0.595 1.980 5.115 Vibration 2 0.599 1.965 3.990 Vibration 3 0.605 1.945 3.364 Vibration 4 0.621 1.894 2.577 Vibration 5 0.625 1.880 2.439 Vibration 6 0.634 1.853 2.221 Vibration 7 0.645 1.816 1.990 Vibration 8 0.649 1.805 1.931 Vibration 9 0.672 1.734 1.618 Vibration 10 0.685 1.694 1.481 Vibration 11 0.725 1.581 1.179 Vibration 12 0.773 1.451 0.931 Vibration 13 0.818 1.339 0.766 Vibration 14 0.842 1.282 0.695 Vibration 15 0.895 1.161 0.564 Vibration 16 0.925 1.098 0.506 Vibration 17 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.538899D-58 -58.268493 -134.168163 Total V=0 0.174159D+18 17.240945 39.698744 Vib (Bot) 0.822014D-72 -72.085121 -165.982124 Vib (Bot) 1 0.480793D+01 0.681959 1.570268 Vib (Bot) 2 0.270919D+01 0.432840 0.996651 Vib (Bot) 3 0.195747D+01 0.291694 0.671651 Vib (Bot) 4 0.128307D+01 0.108249 0.249253 Vib (Bot) 5 0.118774D+01 0.074722 0.172054 Vib (Bot) 6 0.104897D+01 0.020764 0.047811 Vib (Bot) 7 0.915982D+00 -0.038113 -0.087759 Vib (Bot) 8 0.884097D+00 -0.053500 -0.123188 Vib (Bot) 9 0.726291D+00 -0.138889 -0.319804 Vib (Bot) 10 0.662520D+00 -0.178801 -0.411704 Vib (Bot) 11 0.532511D+00 -0.273671 -0.630151 Vib (Bot) 12 0.433392D+00 -0.363119 -0.836112 Vib (Bot) 13 0.369741D+00 -0.432103 -0.994953 Vib (Bot) 14 0.342597D+00 -0.465217 -1.071201 Vib (Bot) 15 0.293089D+00 -0.533001 -1.227281 Vib (Bot) 16 0.270786D+00 -0.567373 -1.306425 Vib (Bot) 17 0.248689D+00 -0.604343 -1.391552 Vib (V=0) 0.265655D+04 3.424318 7.884783 Vib (V=0) 1 0.533386D+01 0.727042 1.674076 Vib (V=0) 2 0.325495D+01 0.512544 1.180176 Vib (V=0) 3 0.252032D+01 0.401455 0.924384 Vib (V=0) 4 0.187705D+01 0.273475 0.629700 Vib (V=0) 5 0.178869D+01 0.252536 0.581486 Vib (V=0) 6 0.166204D+01 0.220642 0.508047 Vib (V=0) 7 0.154356D+01 0.188524 0.434093 Vib (V=0) 8 0.151569D+01 0.180611 0.415871 Vib (V=0) 9 0.138176D+01 0.140432 0.323357 Vib (V=0) 10 0.133002D+01 0.123858 0.285194 Vib (V=0) 11 0.123046D+01 0.090067 0.207386 Vib (V=0) 12 0.116169D+01 0.065089 0.149873 Vib (V=0) 13 0.112186D+01 0.049938 0.114987 Vib (V=0) 14 0.110611D+01 0.043799 0.100852 Vib (V=0) 15 0.107957D+01 0.033251 0.076562 Vib (V=0) 16 0.106862D+01 0.028822 0.066365 Vib (V=0) 17 0.105843D+01 0.024663 0.056789 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.531282D+06 5.725325 13.183048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001132 -0.000001130 -0.000000690 2 6 0.000001542 0.000008417 0.000003272 3 1 -0.000001436 -0.000001015 -0.000002139 4 1 -0.000000102 -0.000001273 -0.000000470 5 6 -0.000016832 -0.000013379 -0.000008172 6 1 -0.000000385 0.000000803 0.000000693 7 6 -0.000000274 0.000014358 0.000002393 8 1 -0.000000581 -0.000001570 -0.000000665 9 6 -0.000000901 -0.000003013 -0.000000426 10 1 0.000000998 0.000001803 -0.000000307 11 6 -0.000001898 0.000000371 0.000002561 12 1 0.000001403 -0.000000130 0.000001016 13 1 0.000001454 0.000000734 0.000002582 14 1 0.000001668 0.000001495 0.000000981 15 8 0.000012769 0.000004056 0.000003184 16 8 -0.000000319 -0.000000504 -0.000002591 17 1 -0.000000317 -0.000001484 -0.000000710 18 8 0.000001436 -0.000008089 -0.000000814 19 8 0.000001155 0.000001308 -0.000000874 20 1 0.000001753 -0.000001761 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016832 RMS 0.000004405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013081 RMS 0.000002237 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00010 0.00142 0.00183 0.00694 0.00841 Eigenvalues --- 0.01189 0.01891 0.02710 0.04035 0.04400 Eigenvalues --- 0.04478 0.04701 0.04832 0.05540 0.05614 Eigenvalues --- 0.05778 0.06520 0.07460 0.08058 0.11226 Eigenvalues --- 0.12014 0.12373 0.13006 0.13706 0.14211 Eigenvalues --- 0.14716 0.16027 0.18465 0.18709 0.19334 Eigenvalues --- 0.19922 0.20919 0.22821 0.25748 0.27913 Eigenvalues --- 0.29143 0.31272 0.31834 0.32522 0.33433 Eigenvalues --- 0.33642 0.34148 0.34347 0.34463 0.34861 Eigenvalues --- 0.35020 0.35350 0.36119 0.36512 0.37177 Eigenvalues --- 0.46685 0.50104 0.51854 0.56317 Angle between quadratic step and forces= 71.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 0.00000 0.00000 0.00000 2.05903 R2 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R3 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R4 2.86780 0.00001 0.00000 0.00004 0.00004 2.86784 R5 2.06518 0.00000 0.00000 0.00000 0.00000 2.06517 R6 2.90221 0.00000 0.00000 0.00000 0.00000 2.90221 R7 2.69289 -0.00001 0.00000 -0.00006 -0.00006 2.69283 R8 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 R9 2.81312 0.00000 0.00000 0.00000 0.00000 2.81312 R10 2.72241 0.00001 0.00000 0.00004 0.00004 2.72245 R11 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R12 2.80601 0.00000 0.00000 0.00000 0.00000 2.80600 R13 2.07231 0.00000 0.00000 0.00000 0.00000 2.07231 R14 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 R15 2.05529 0.00000 0.00000 0.00000 0.00000 2.05530 R16 2.69046 0.00000 0.00000 0.00000 0.00000 2.69046 R17 1.83054 0.00000 0.00000 0.00000 0.00000 1.83054 R18 2.70103 0.00000 0.00000 0.00000 0.00000 2.70103 R19 1.82340 0.00000 0.00000 0.00000 0.00000 1.82340 A1 1.89289 0.00000 0.00000 0.00001 0.00001 1.89291 A2 1.89860 0.00000 0.00000 0.00001 0.00001 1.89861 A3 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A4 1.89415 0.00000 0.00000 0.00000 0.00000 1.89415 A5 1.93196 0.00000 0.00000 -0.00002 -0.00002 1.93194 A6 1.91621 0.00000 0.00000 0.00001 0.00001 1.91622 A7 1.92788 0.00000 0.00000 -0.00002 -0.00002 1.92786 A8 1.95998 -0.00001 0.00000 -0.00005 -0.00005 1.95993 A9 1.95325 0.00000 0.00000 0.00002 0.00002 1.95327 A10 1.89073 0.00000 0.00000 0.00001 0.00001 1.89074 A11 1.76336 0.00000 0.00000 0.00001 0.00001 1.76337 A12 1.95798 0.00000 0.00000 0.00004 0.00004 1.95802 A13 1.91488 0.00000 0.00000 0.00001 0.00001 1.91488 A14 1.96674 0.00000 0.00000 0.00002 0.00002 1.96676 A15 1.94913 0.00000 0.00000 0.00001 0.00001 1.94914 A16 1.91635 0.00000 0.00000 0.00001 0.00001 1.91636 A17 1.88253 0.00000 0.00000 -0.00003 -0.00003 1.88251 A18 1.83102 0.00000 0.00000 -0.00003 -0.00003 1.83100 A19 2.05478 0.00000 0.00000 0.00002 0.00002 2.05479 A20 2.13024 0.00000 0.00000 0.00001 0.00001 2.13025 A21 2.08987 0.00000 0.00000 -0.00002 -0.00002 2.08985 A22 1.95452 0.00000 0.00000 0.00001 0.00001 1.95453 A23 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A24 1.94316 0.00000 0.00000 0.00001 0.00001 1.94316 A25 1.85542 0.00000 0.00000 0.00000 0.00000 1.85542 A26 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87424 A27 1.88847 0.00000 0.00000 -0.00001 -0.00001 1.88846 A28 1.91070 0.00000 0.00000 0.00001 0.00001 1.91071 A29 1.76441 0.00000 0.00000 0.00000 0.00000 1.76440 A30 1.91936 0.00000 0.00000 -0.00001 -0.00001 1.91935 A31 1.76420 0.00000 0.00000 0.00000 0.00000 1.76420 D1 -1.03651 0.00000 0.00000 -0.00008 -0.00008 -1.03660 D2 1.07623 0.00000 0.00000 -0.00012 -0.00012 1.07611 D3 -2.98658 0.00000 0.00000 -0.00010 -0.00010 -2.98668 D4 -3.13423 0.00000 0.00000 -0.00008 -0.00008 -3.13431 D5 -1.02149 0.00000 0.00000 -0.00011 -0.00011 -1.02160 D6 1.19889 0.00000 0.00000 -0.00009 -0.00009 1.19880 D7 1.05813 0.00000 0.00000 -0.00008 -0.00008 1.05806 D8 -3.11231 0.00000 0.00000 -0.00011 -0.00011 -3.11242 D9 -0.89194 0.00000 0.00000 -0.00009 -0.00009 -0.89202 D10 1.03600 0.00000 0.00000 0.00002 0.00002 1.03602 D11 -1.10496 0.00000 0.00000 -0.00001 -0.00001 -1.10497 D12 3.12238 0.00000 0.00000 0.00000 0.00000 3.12237 D13 -3.11323 0.00000 0.00000 -0.00003 -0.00003 -3.11326 D14 1.02899 0.00000 0.00000 -0.00006 -0.00006 1.02893 D15 -1.02686 0.00000 0.00000 -0.00005 -0.00005 -1.02691 D16 -1.18184 0.00000 0.00000 0.00000 0.00000 -1.18184 D17 2.96038 0.00000 0.00000 -0.00003 -0.00003 2.96035 D18 0.90453 0.00000 0.00000 -0.00002 -0.00002 0.90451 D19 -1.08773 0.00000 0.00000 -0.00001 -0.00001 -1.08774 D20 -3.13911 0.00000 0.00000 0.00000 0.00000 -3.13911 D21 1.13371 0.00000 0.00000 -0.00003 -0.00003 1.13368 D22 2.42701 0.00000 0.00000 -0.00013 -0.00013 2.42688 D23 -0.85314 0.00000 0.00000 -0.00006 -0.00006 -0.85320 D24 0.28688 0.00000 0.00000 -0.00016 -0.00016 0.28672 D25 -2.99327 0.00000 0.00000 -0.00009 -0.00009 -2.99336 D26 -1.73196 0.00000 0.00000 -0.00012 -0.00012 -1.73207 D27 1.27108 0.00000 0.00000 -0.00005 -0.00005 1.27103 D28 -1.32050 0.00000 0.00000 0.00004 0.00004 -1.32046 D29 0.78487 0.00000 0.00000 0.00004 0.00004 0.78490 D30 2.82700 0.00000 0.00000 0.00002 0.00002 2.82702 D31 1.23909 0.00000 0.00000 -0.00002 -0.00002 1.23907 D32 -0.83602 0.00000 0.00000 -0.00003 -0.00003 -0.83605 D33 -2.94547 0.00000 0.00000 -0.00003 -0.00003 -2.94550 D34 -2.04377 0.00000 0.00000 0.00005 0.00005 -2.04372 D35 2.16431 0.00000 0.00000 0.00004 0.00004 2.16435 D36 0.05485 0.00000 0.00000 0.00004 0.00004 0.05490 D37 -1.55454 0.00000 0.00000 0.00001 0.00001 -1.55454 D38 1.70576 0.00000 0.00000 0.00009 0.00009 1.70585 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.511262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5358 -DE/DX = 0.0 ! ! R7 R(5,15) 1.425 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4886 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4406 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0798 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4849 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0876 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4237 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9687 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4293 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9649 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4548 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7819 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5266 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6932 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7909 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4593 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2984 -DE/DX = 0.0 ! ! A9 A(2,5,15) 111.913 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3308 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.0333 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.1842 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7143 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.6859 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.677 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7989 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.8612 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.9099 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.73 -DE/DX = 0.0 ! ! A20 A(7,9,11) 122.0538 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.7407 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.9856 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3758 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.3348 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3075 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3867 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2011 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4751 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0931 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.9712 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.081 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.3879 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.6633 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -171.1186 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.5782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.527 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 68.6911 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.6266 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3222 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -51.1041 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 59.3586 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.3095 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 178.899 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3748 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.957 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -58.8345 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -67.7145 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 169.6174 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 51.8259 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.3225 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) -179.8575 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 64.957 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 139.0575 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.8812 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 16.4368 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -171.5019 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -99.2338 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 72.8275 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -75.6589 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 44.9697 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 161.975 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 70.9948 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -47.9004 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -168.7632 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -117.0992 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 124.0056 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 3.1428 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -89.0688 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 01:49:22 2017.